1-Pyrrolidinecarboxylic acid, 3-[[7-(2-amino-3-cyano-7-fluorobenzo[b]thien-4-...
C34H33F6N7O3S
3029184-80-0 Copyright (C) 2025 ACS
 51 57  0  0  1  0  0  0  0  0999 V2000
   10.7802    3.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5502    5.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5491    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5502   10.6238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802   11.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5502   13.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    6.6229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601   11.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264   11.1876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901   13.2913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937   12.7277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7059   12.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1128   11.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5449   13.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3587   12.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906    6.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    5.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2902    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5502    2.6217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3202    1.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0437    2.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    3.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2897    0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8265    1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8828    0.7700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9876    3.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    6.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5502    7.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    6.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    9.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    7.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    9.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    7.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701   10.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    9.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301   10.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0902   10.6238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9954   11.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    9.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4600   11.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4600    9.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    9.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    7.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   10.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    7.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    6.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   10.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342    6.4918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    9.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 20  1  1  1  0  0  0
  2 28  1  0  0  0  0
 26  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
 38  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  3  0  0  0  0
 16 47  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 36 43  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  2  0  0  0  0
 47 51  2  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <cas.rn>
3029184-80-0

> <ca.index.name>
1-Pyrrolidinecarboxylic acid, 3-[[7-(2-amino-3-cyano-7-fluorobenzo[b]thien-4-yl)-8-fluoro-2-[[(2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy]-6-(trifluoromethyl)-4-quinazolinyl]ethylamino]-, methyl ester, (3S)-

> <molecular.formula>
C34H33F6N7O3S

> <smiles.canonical>
N#CC1=C(SC2=C(F)C=CC(=C12)C=3C(F)=C4N=C(N=C(C4=CC3C(F)(F)F)N(CC)C5CN(C(=O)OC)CC5)OCC67N(CCC6)CC(F)C7)N

> <smiles.isomeric>
C(OC=1N=C(N(CC)[C@@H]2CN(C(OC)=O)CC2)C3=C(N1)C(F)=C(C(C(F)(F)F)=C3)C4=C5C(SC(N)=C5C#N)=C(F)C=C4)[C@@]67N(C[C@H](F)C6)CCC7

> <molecular.weight>
733.73

> <boiling.point.predicted>
803.135±75.00 °C    Press: 760.00 Torr

> <density.predicted>
1.529±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
7.190±0.60    Most Basic Temp: 25 °C

$$$$
