2-[4-[2-[(2S)-2-Methyl-1-azetidinyl]-6-(trifluoromethyl)-4-pyrimidinyl]-1H-py...
C18H22F3N7O
2568608-48-8 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  29 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.0000 4.4277 0.0 0
M  V30 2 C 4.9250 1.5400 0.0 0
M  V30 3 F 6.4650 1.5400 0.0 0
M  V30 4 F 4.9250 0.0000 0.0 0
M  V30 5 F 3.3850 1.5400 0.0 0
M  V30 6 C 11.5613 6.5172 0.0 0
M  V30 7 C 12.4665 7.7631 0.0 0
M  V30 8 O 11.8402 9.1699 0.0 0
M  V30 9 C 3.5913 5.3901 0.0 0
M  V30 10 N 4.9250 6.1601 0.0 0
M  V30 11 N 3.5913 3.8501 0.0 0
M  V30 12 C 6.2587 5.3901 0.0 0
M  V30 13 C 4.9250 3.0800 0.0 0
M  V30 14 C 6.2587 3.8501 0.0 0
M  V30 15 N 2.2575 6.1601 0.0 0
M  V30 16 C 0.7700 5.7615 0.0 0 CFG=1
M  V30 17 C 1.8590 7.6476 0.0 0
M  V30 18 C 0.3715 7.2490 0.0 0
M  V30 19 C 7.5923 6.1601 0.0 0
M  V30 20 C 8.9993 5.5336 0.0 0
M  V30 21 C 7.7534 7.6916 0.0 0
M  V30 22 N 10.0297 6.6782 0.0 0
M  V30 23 N 9.2597 8.0118 0.0 0
M  V30 24 N 13.9980 7.6020 0.0 0
M  V30 25 C 14.9033 8.8480 0.0 0
M  V30 26 C 14.6245 6.1952 0.0 0
M  V30 27 C 16.4350 8.6870 0.0 0
M  V30 28 C 16.1561 6.0343 0.0 0
M  V30 29 N 17.0613 7.2802 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 16 1 CFG=1
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 13
M  V30 6 1 6 7
M  V30 7 1 6 22
M  V30 8 2 7 8
M  V30 9 1 7 24
M  V30 10 1 9 10
M  V30 11 2 9 11
M  V30 12 1 9 15
M  V30 13 2 10 12
M  V30 14 1 11 13
M  V30 15 1 12 14
M  V30 16 1 12 19
M  V30 17 2 13 14
M  V30 18 1 15 16
M  V30 19 1 15 17
M  V30 20 1 16 18
M  V30 21 1 17 18
M  V30 22 2 19 20
M  V30 23 1 19 21
M  V30 24 1 20 22
M  V30 25 2 21 23
M  V30 26 1 22 23
M  V30 27 1 24 25
M  V30 28 1 24 26
M  V30 29 1 25 27
M  V30 30 1 26 28
M  V30 31 1 27 29
M  V30 32 1 28 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2568608-48-8

> <cas.index.name>
Ethanone, 2-[4-[2-[(2S)-2-methyl-1-azetidinyl]-6-(trifluoromethyl)-4-pyrimidinyl]-1H-pyrazol-1-yl]-1-(1-piperazinyl)-

> <molecular.formula>
C18H22F3N7O

> <molecular.weight>
409.41

> <boiling.point.predicted>
617.8±65.0 °C    Press: 760 Torr

> <density.predicted>
1.51±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
8.37±0.10    Most Basic Temp: 25 °C

$$$$
