4-[2-Amino-6-[2,2,2-trifluoro-1-(3′-fluoro[1,1′-biphenyl]-4-yl)ethoxy]-4-pyri...
C27H22F4N4O3
945976-43-2 Copyright (C) 2025 ACS
 38 41  0  0  1  0  0  0  0  0999 V2000
    9.3360   10.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    9.2402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.0033   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    8.6766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370   10.7802    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2333   11.3439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033   14.6303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   16.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   18.4804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3337   19.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   19.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   18.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   20.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   12.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360   14.6303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360   11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697   13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697   12.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   14.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   16.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   14.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   16.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   16.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <cas.rn>
945976-43-2

> <ca.index.name>
L-Phenylalanine, 4-[2-amino-6-[2,2,2-trifluoro-1-(3′-fluoro[1,1′-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-

> <molecular.formula>
C27H22F4N4O3

> <smiles.canonical>
O=C(O)C(N)CC=1C=CC(=CC1)C=2N=C(N=C(OC(C=3C=CC(=CC3)C4=CC=CC(F)=C4)C(F)(F)F)C2)N

> <smiles.isomeric>
O(C(C(F)(F)F)C1=CC=C(C=C1)C2=CC(F)=CC=C2)C3=CC(=NC(N)=N3)C4=CC=C(C[C@@H](C(O)=O)N)C=C4

> <molecular.weight>
526.48

> <boiling.point.predicted>
698.970±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.388±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
2.045±0.10    Most Acidic Temp: 25 °C

$$$$
