10-[2-[4-[3-[[4-[[[2-[(2S)-2-Cyano-4,4-difluoro-1-pyrrolidinyl]-2-oxoethyl]am...
C40H54F2N10O10
2374782-02-0 Copyright (C) 2026 ACS
 62 66  0  0  1  0  0  0  0  0999 V2000
   25.3405    8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6742    7.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0067    7.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6742    6.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0078    5.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3415    6.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0055   10.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718   10.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382   10.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045   10.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7184    3.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1830    3.9480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7315    1.2114    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.3987    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    7.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    0.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    0.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   10.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   12.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   10.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0067   10.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0067   12.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3405   10.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6730   10.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6730   13.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3405   13.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6742   10.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393   10.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393   12.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6742   12.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0078    3.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2537    2.9963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.7619    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7778    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2378    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707   10.0617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370   10.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033   10.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    7.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    8.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    7.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    6.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    7.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    7.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 32  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  3  0  0  0  0
 41 11  1  6  0  0  0
 13 44  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  2  0  0  0  0
 33 37  2  0  0  0  0
 34 38  2  0  0  0  0
 35 39  2  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
> <cas.rn>
2374782-02-0

> <ca.index.name>
1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-[2-[4-[3-[[4-[[[2-[(2S)-2-cyano-4,4-difluoro-1-pyrrolidinyl]-2-oxoethyl]amino]carbonyl]-6-quinolinyl]oxy]propyl]-1-piperazinyl]-2-oxoethyl]-

> <molecular.formula>
C40H54F2N10O10

> <smiles.canonical>
N#CC1N(C(=O)CNC(=O)C=2C=CN=C3C=CC(OCCCN4CCN(C(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)CC4)=CC32)CC(F)(F)C1

> <smiles.isomeric>
C(NCC(=O)N1[C@H](C#N)CC(F)(F)C1)(=O)C=2C3=C(C=CC(OCCCN4CCN(C(CN5CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC5)=O)CC4)=C3)N=CC2

> <molecular.weight>
872.92

> <boiling.point.predicted>
1144.088±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.468±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
1.833±0.10    Most Acidic Temp: 25 °C

$$$$
