4-[4-[[trans-4-[[5-(Trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonyl]ph...
C24H23F3N4O3S
2437547-04-9 Copyright (C) 2025 ACS
 35 38  0  0  0  0  0  0  0  0999 V2000
   21.3393    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6730    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    5.3901    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   12.7733    6.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2333    4.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    8.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    6.7238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6201    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    4.0564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.1601    0.0000 C   0  0  2  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
    9.3360    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    7.7002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3348    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    8.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.1601    0.0000 C   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 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4 17  1  0  0  0  0
 24  4  1  6  0  0  0
 29  7  1  1  0  0  0
  7 30  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 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <cas.rn>
2437547-04-9

> <ca.index.name>
2-Pyridinecarboxamide, 4-[4-[[trans-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonyl]phenyl]-

> <molecular.formula>
C24H23F3N4O3S

> <smiles.canonical>
O=C(N)C1=NC=CC(=C1)C=2C=CC(=CC2)S(=O)(=O)C3CCC(NC4=NC=C(C=C4)C(F)(F)F)CC3

> <smiles.isomeric>
C(N)(=O)C1=CC(C2=CC=C(S(=O)(=O)[C@H]3CC[C@H](NC4=CC=C(C(F)(F)F)C=N4)CC3)C=C2)=CC=N1

> <molecular.weight>
504.53

> <boiling.point.predicted>
705.444±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.391±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
14.714±0.50    Most Acidic Temp: 25 °C

$$$$
