2-Pyrrolidinecarboxamide, N-(3-chloro-4-fluorophenyl)-3,4-dihydroxy-N-methyl-...
C19H16ClF4N3O4
2607138-82-7 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  31 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.1601 5.3028 0.0 0
M  V30 2 N 4.6201 5.3028 0.0 0
M  V30 3 O 6.9302 6.6365 0.0 0
M  V30 4 C 3.8501 3.9690 0.0 0
M  V30 5 O 10.1889 1.6752 0.0 0
M  V30 6 O 4.7974 2.2420 0.0 0
M  V30 7 O 7.2873 0.0000 0.0 0
M  V30 8 C 13.5355 5.4566 0.0 0
M  V30 9 F 13.8557 6.9630 0.0 0
M  V30 10 F 15.0418 5.1365 0.0 0
M  V30 11 F 13.2153 3.9502 0.0 0
M  V30 12 C 9.5708 9.0263 0.0 0
M  V30 13 Cl 0.0000 7.9701 0.0 0
M  V30 14 F 1.5400 10.6376 0.0 0
M  V30 15 N 8.4617 3.8080 0.0 0
M  V30 16 C 6.9302 3.9690 0.0 0 CFG=2
M  V30 17 C 8.7819 2.3017 0.0 0
M  V30 18 C 6.3038 2.5622 0.0 0 CFG=2
M  V30 19 C 7.4482 1.5317 0.0 0 CFG=1
M  V30 20 C 9.4922 4.9526 0.0 0
M  V30 21 C 10.9986 4.6323 0.0 0
M  V30 22 N 9.0163 6.4172 0.0 0
M  V30 23 C 12.0291 5.7768 0.0 0
M  V30 24 C 10.0469 7.5617 0.0 0
M  V30 25 C 11.5532 7.2414 0.0 0
M  V30 26 C 3.8501 6.6365 0.0 0
M  V30 27 C 2.3101 6.6365 0.0 0
M  V30 28 C 4.6201 7.9701 0.0 0
M  V30 29 C 1.5400 7.9701 0.0 0
M  V30 30 C 3.8501 9.3038 0.0 0
M  V30 31 C 2.3101 9.3038 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 16 1 CFG=1
M  V30 4 1 2 4
M  V30 5 1 2 26
M  V30 6 2 5 17
M  V30 7 1 18 6 CFG=1
M  V30 8 1 19 7 CFG=1
M  V30 9 1 8 9
M  V30 10 1 8 10
M  V30 11 1 8 11
M  V30 12 1 8 23
M  V30 13 1 12 24
M  V30 14 1 13 29
M  V30 15 1 14 31
M  V30 16 1 15 16
M  V30 17 1 15 17
M  V30 18 1 15 20
M  V30 19 1 16 18
M  V30 20 1 17 19
M  V30 21 1 18 19
M  V30 22 2 20 21
M  V30 23 1 20 22
M  V30 24 1 21 23
M  V30 25 2 22 24
M  V30 26 2 23 25
M  V30 27 1 24 25
M  V30 28 2 26 27
M  V30 29 1 26 28
M  V30 30 1 27 29
M  V30 31 2 28 30
M  V30 32 2 29 31
M  V30 33 1 30 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 16 18 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2607138-82-7

> <cas.index.name>
2-Pyrrolidinecarboxamide, N-(3-chloro-4-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-, (2S,3S,4S)-

> <molecular.formula>
C19H16ClF4N3O4

> <molecular.weight>
461.80

> <boiling.point.predicted>
691.2±55.0 °C    Press: 760 Torr

> <density.predicted>
1.588±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
11.99±0.60    Most Acidic Temp: 25 °C

$$$$
