N2-[1-Cyclopropyl-3-[1-methyl-1-(2H-1,2,3-triazol-2-yl)ethyl]-1H-pyrazol-5-yl...
C18H22F3N9
2170179-24-3 Copyright (C) 2026 ACS
 30 33  0  0  0  0  0  0  0  0999 V2000
    8.0767    4.2168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    5.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    7.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    6.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6967    6.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4668    5.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0068    5.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1567    9.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8231   10.3216    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9267   10.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4905    8.7816    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    2.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    4.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    3.4468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    5.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    4.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075    1.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2519    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    5.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3867    5.5506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0767    6.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1567    6.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    8.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3867    8.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    4.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    3.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    4.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  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 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <cas.rn>
2170179-24-3

> <ca.index.name>
2,4-Pyrimidinediamine, N2-[1-cyclopropyl-3-[1-methyl-1-(2H-1,2,3-triazol-2-yl)ethyl]-1H-pyrazol-5-yl]-N4-ethyl-5-(trifluoromethyl)-

> <molecular.formula>
C18H22F3N9

> <smiles.canonical>
FC(F)(F)C1=CN=C(N=C1NCC)NC2=CC(=NN2C3CC3)C(N4N=CC=N4)(C)C

> <molecular.weight>
421.42

> <boiling.point.predicted>
619.460±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.508±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.172±0.10    Most Basic Temp: 25 °C

$$$$
