4-[4-[1-[2-(Dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-im...
C25H27F4N7O
1226801-23-5 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  37 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 9.6694 3.7535 0.0 0
M  V30 2 C 10.6998 2.6091 0.0 0
M  V30 3 N 10.2240 1.1444 0.0 0
M  V30 4 C 8.7177 0.8242 0.0 0
M  V30 5 C 11.2545 0.0000 0.0 0
M  V30 6 C 16.9154 7.7917 0.0 0
M  V30 7 F 16.2891 6.3847 0.0 0
M  V30 8 F 18.3224 7.1652 0.0 0
M  V30 9 F 17.5418 9.1985 0.0 0
M  V30 10 F 16.5936 10.8547 0.0 0
M  V30 11 O 1.5400 11.7074 0.0 0
M  V30 12 C 9.2400 6.4640 0.0 0
M  V30 13 N 10.1453 5.2182 0.0 0
M  V30 14 N 10.1453 7.7099 0.0 0
M  V30 15 C 11.6100 5.6940 0.0 0
M  V30 16 C 11.6100 7.2340 0.0 0
M  V30 17 C 7.7000 6.4640 0.0 0
M  V30 18 C 6.9300 7.7977 0.0 0
M  V30 19 C 6.9300 5.1304 0.0 0
M  V30 20 C 5.3900 7.7977 0.0 0
M  V30 21 C 5.3900 5.1304 0.0 0
M  V30 22 N 4.6200 6.4640 0.0 0
M  V30 23 C 12.8558 8.1392 0.0 0
M  V30 24 C 14.2626 7.5128 0.0 0
M  V30 25 C 12.6949 9.6708 0.0 0
M  V30 26 C 15.5086 8.4180 0.0 0
M  V30 27 C 13.9408 10.5760 0.0 0
M  V30 28 C 15.3476 9.9495 0.0 0
M  V30 29 C 3.0800 6.4640 0.0 0
M  V30 30 C 2.3100 7.7977 0.0 0
M  V30 31 N 2.3100 5.1304 0.0 0
M  V30 32 C 0.7700 7.7977 0.0 0
M  V30 33 C 2.7860 9.2624 0.0 0
M  V30 34 C 0.7700 5.1304 0.0 0
M  V30 35 N 0.2941 9.2624 0.0 0
M  V30 36 N 0.0000 6.4640 0.0 0
M  V30 37 C 1.5400 10.1674 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 13
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 5
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 6 26
M  V30 10 1 10 28
M  V30 11 2 11 37
M  V30 12 1 12 13
M  V30 13 2 12 14
M  V30 14 1 12 17
M  V30 15 1 13 15
M  V30 16 1 14 16
M  V30 17 2 15 16
M  V30 18 1 16 23
M  V30 19 1 17 18
M  V30 20 1 17 19
M  V30 21 1 18 20
M  V30 22 1 19 21
M  V30 23 1 20 22
M  V30 24 1 21 22
M  V30 25 1 22 29
M  V30 26 2 23 24
M  V30 27 1 23 25
M  V30 28 1 24 26
M  V30 29 2 25 27
M  V30 30 2 26 28
M  V30 31 1 27 28
M  V30 32 2 29 30
M  V30 33 1 29 31
M  V30 34 1 30 32
M  V30 35 1 30 33
M  V30 36 2 31 34
M  V30 37 1 32 35
M  V30 38 2 32 36
M  V30 39 1 33 37
M  V30 40 1 34 36
M  V30 41 1 35 37
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
1226801-23-5

> <cas.index.name>
6H-Pyrrolo[2,3-d]pyrimidin-6-one, 4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-piperidinyl]-5,7-dihydro-

> <molecular.formula>
C25H27F4N7O

> <molecular.weight>
517.52

> <boiling.point.predicted>
723.4±60.0 °C    Press: 760 Torr

> <density.predicted>
1.45±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
10.95±0.20    Most Acidic Temp: 25 °C

$$$$
