3-[(Aminocarbonyl)amino]-5-[2-(3-fluorophenyl)ethynyl]-N-(3S)-3-piperidinyl-2...
C19H19FN4O2S
2127107-15-5 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  27 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 N 7.3594 2.6091 0.0 0
M  V30 2 C 8.3898 1.4647 0.0 0
M  V30 3 N 7.9139 0.0000 0.0 0
M  V30 4 O 9.8961 1.7849 0.0 0
M  V30 5 C 5.3900 5.3196 0.0 0
M  V30 6 N 4.6200 6.6533 0.0 0
M  V30 7 O 4.6200 3.9860 0.0 0
M  V30 8 C 10.5458 6.9949 0.0 0
M  V30 9 C 11.7917 7.9001 0.0 0
M  V30 10 F 17.0972 8.4577 0.0 0
M  V30 11 C 7.8353 4.0738 0.0 0
M  V30 12 C 6.9300 5.3196 0.0 0
M  V30 13 C 9.2998 4.5496 0.0 0
M  V30 14 S 7.8353 6.5655 0.0 0
M  V30 15 C 9.2998 6.0897 0.0 0
M  V30 16 C 3.0800 6.6533 0.0 0 CFG=2
M  V30 17 C 2.3100 7.9871 0.0 0
M  V30 18 C 2.3100 5.3196 0.0 0
M  V30 19 C 0.7700 7.9871 0.0 0
M  V30 20 N 0.7700 5.3196 0.0 0
M  V30 21 C 0.0000 6.6533 0.0 0
M  V30 22 C 13.0376 8.8053 0.0 0
M  V30 23 C 14.4444 8.1788 0.0 0
M  V30 24 C 12.8766 10.3368 0.0 0
M  V30 25 C 15.6904 9.0840 0.0 0
M  V30 26 C 14.1225 11.2421 0.0 0
M  V30 27 C 15.5293 10.6156 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 11
M  V30 3 1 2 3
M  V30 4 2 2 4
M  V30 5 1 5 6
M  V30 6 2 5 7
M  V30 7 1 5 12
M  V30 8 1 16 6 CFG=3
M  V30 9 3 8 9
M  V30 10 1 8 15
M  V30 11 1 9 22
M  V30 12 1 10 25
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 12 14
M  V30 16 2 13 15
M  V30 17 1 14 15
M  V30 18 1 16 17
M  V30 19 1 16 18
M  V30 20 1 17 19
M  V30 21 1 18 20
M  V30 22 1 19 21
M  V30 23 1 20 21
M  V30 24 2 22 23
M  V30 25 1 22 24
M  V30 26 1 23 25
M  V30 27 2 24 26
M  V30 28 2 25 27
M  V30 29 1 26 27
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>
2127107-15-5

> <cas.index.name>
2-Thiophenecarboxamide, 3-[(aminocarbonyl)amino]-5-[2-(3-fluorophenyl)ethynyl]-N-(3S)-3-piperidinyl-

> <molecular.formula>
C19H19FN4O2S

> <molecular.weight>
386.44

> <boiling.point.predicted>
585.7±50.0 °C    Press: 760 Torr

> <density.predicted>
1.39±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
13.50±0.20    Most Acidic Temp: 25 °C

$$$$
