4-[[3-[4-[[(3S,4R)-3-Fluoro-1-methyl-4-piperidinyl]amino]-1-(2,2,2-trifluoroe...
C28H31F4N5O2
2636846-41-6 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  39 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 N 6.1600 6.3904 0.0 0
M  V30 2 C 11.8908 3.0127 0.0 0
M  V30 3 C 11.5706 1.5064 0.0 0
M  V30 4 F 13.0771 1.1863 0.0 0
M  V30 5 F 11.2505 0.0000 0.0 0
M  V30 6 F 10.0644 1.8266 0.0 0
M  V30 7 C 12.2410 6.3448 0.0 0
M  V30 8 C 13.5748 7.1148 0.0 0
M  V30 9 C 14.9084 7.8848 0.0 0
M  V30 10 N 14.9084 9.4248 0.0 0
M  V30 11 F 4.6200 9.0577 0.0 0
M  V30 12 C 0.0000 6.3904 0.0 0
M  V30 13 O 14.9084 12.5048 0.0 0
M  V30 14 C 14.9084 14.0448 0.0 0
M  V30 15 C 20.2431 12.5048 0.0 0
M  V30 16 N 21.5768 11.7348 0.0 0
M  V30 17 O 20.2431 14.0448 0.0 0
M  V30 18 C 22.9106 12.5048 0.0 0
M  V30 19 C 8.4700 5.0567 0.0 0
M  V30 20 C 9.2400 3.7230 0.0 0
M  V30 21 C 6.9300 5.0567 0.0 0
M  V30 22 C 9.5006 6.2011 0.0 0
M  V30 23 N 10.7464 4.0433 0.0 0
M  V30 24 C 8.4700 2.3893 0.0 0
M  V30 25 C 6.1600 3.7230 0.0 0
M  V30 26 C 10.9074 5.5748 0.0 0
M  V30 27 C 6.9300 2.3893 0.0 0
M  V30 28 C 4.6200 6.3904 0.0 0 CFG=2
M  V30 29 C 3.8500 7.7240 0.0 0 CFG=1
M  V30 30 C 3.8500 5.0567 0.0 0
M  V30 31 C 2.3100 7.7240 0.0 0
M  V30 32 C 2.3100 5.0567 0.0 0
M  V30 33 N 1.5400 6.3904 0.0 0
M  V30 34 C 16.2421 10.1948 0.0 0
M  V30 35 C 16.2421 11.7348 0.0 0
M  V30 36 C 17.5759 9.4248 0.0 0
M  V30 37 C 17.5759 12.5048 0.0 0
M  V30 38 C 18.9095 10.1948 0.0 0
M  V30 39 C 18.9095 11.7348 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 21
M  V30 2 1 28 1 CFG=3
M  V30 3 1 2 3
M  V30 4 1 2 23
M  V30 5 1 3 4
M  V30 6 1 3 5
M  V30 7 1 3 6
M  V30 8 3 7 8
M  V30 9 1 7 26
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 1 10 34
M  V30 13 1 29 11 CFG=3
M  V30 14 1 12 33
M  V30 15 1 13 14
M  V30 16 1 13 35
M  V30 17 1 15 16
M  V30 18 2 15 17
M  V30 19 1 15 39
M  V30 20 1 16 18
M  V30 21 1 19 20
M  V30 22 2 19 21
M  V30 23 1 19 22
M  V30 24 1 20 23
M  V30 25 2 20 24
M  V30 26 1 21 25
M  V30 27 2 22 26
M  V30 28 1 23 26
M  V30 29 1 24 27
M  V30 30 2 25 27
M  V30 31 1 28 29
M  V30 32 1 28 30
M  V30 33 1 29 31
M  V30 34 1 30 32
M  V30 35 1 31 33
M  V30 36 1 32 33
M  V30 37 2 34 35
M  V30 38 1 34 36
M  V30 39 1 35 37
M  V30 40 2 36 38
M  V30 41 2 37 39
M  V30 42 1 38 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 28 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2636846-41-6

> <cas.index.name>
Benzamide, 4-[[3-[4-[[(3S,4R)-3-fluoro-1-methyl-4-piperidinyl]amino]-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl]-2-propyn-1-yl]amino]-3-methoxy-N-methyl-

> <molecular.formula>
C28H31F4N5O2

> <molecular.weight>
545.57

> <boiling.point.predicted>
684.8±55.0 °C    Press: 760 Torr

> <density.predicted>
1.29±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
15.09±0.46    Most Acidic Temp: 25 °C

$$$$
