4-[[[(2R,3S,4S,5R)-3-(3,4-Difluoro-2-methoxyphenyl)tetrahydro-4,5-dimethyl-5-...
C21H20F5N3O4
2649467-58-1 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  33 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.1345 5.8819 0.0 0
M  V30 2 N 8.4682 6.6519 0.0 0
M  V30 3 O 7.1345 4.3418 0.0 0
M  V30 4 C 1.8319 7.0090 0.0 0
M  V30 5 O 1.4646 5.0736 0.0 0
M  V30 6 C 0.0000 4.5978 0.0 0
M  V30 7 C 4.6093 9.9683 0.0 0
M  V30 8 F 6.0740 9.4925 0.0 0
M  V30 9 F 5.0852 11.4329 0.0 0
M  V30 10 F 3.1447 10.4442 0.0 0
M  V30 11 C 2.7265 9.1301 0.0 0
M  V30 12 F 0.8242 2.0609 0.0 0
M  V30 13 F 3.1132 0.0000 0.0 0
M  V30 14 C 13.8030 6.6519 0.0 0
M  V30 15 N 13.8030 8.1919 0.0 0
M  V30 16 O 15.1367 5.8819 0.0 0
M  V30 17 C 4.3939 6.0255 0.0 0 CFG=2
M  V30 18 C 5.8008 6.6519 0.0 0 CFG=2
M  V30 19 C 3.3634 7.1699 0.0 0 CFG=2
M  V30 20 O 5.6398 8.1834 0.0 0
M  V30 21 C 4.1335 8.5036 0.0 0 CFG=2
M  V30 22 C 4.0737 4.5191 0.0 0
M  V30 23 C 2.6091 4.0432 0.0 0
M  V30 24 C 5.2183 3.4886 0.0 0
M  V30 25 C 2.2888 2.5367 0.0 0
M  V30 26 C 4.8979 1.9822 0.0 0
M  V30 27 C 3.4334 1.5063 0.0 0
M  V30 28 C 9.8019 5.8819 0.0 0
M  V30 29 C 11.1357 6.6519 0.0 0
M  V30 30 C 9.8019 4.3418 0.0 0
M  V30 31 C 12.4693 5.8819 0.0 0
M  V30 32 C 11.1357 3.5718 0.0 0
M  V30 33 N 12.4693 4.3418 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 18 1 CFG=1
M  V30 4 1 2 28
M  V30 5 1 19 4 CFG=3
M  V30 6 1 5 6
M  V30 7 1 5 23
M  V30 8 1 7 8
M  V30 9 1 7 9
M  V30 10 1 7 10
M  V30 11 1 21 7 CFG=3
M  V30 12 1 21 11 CFG=1
M  V30 13 1 12 25
M  V30 14 1 13 27
M  V30 15 1 14 15
M  V30 16 2 14 16
M  V30 17 1 14 31
M  V30 18 1 17 18
M  V30 19 1 17 19
M  V30 20 1 17 22 CFG=3
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 30 1 28 29
M  V30 31 2 28 30
M  V30 32 2 29 31
M  V30 33 1 30 32
M  V30 34 1 31 33
M  V30 35 2 32 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 17 18 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2649467-58-1

> <cas.index.name>
2-Pyridinecarboxamide, 4-[[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)tetrahydro-4,5-dimethyl-5-(trifluoromethyl)-2-furanyl]carbonyl]amino]-

> <molecular.formula>
C21H20F5N3O4

> <molecular.weight>
473.39

> <boiling.point.predicted>
591.8±50.0 °C    Press: 760 Torr

> <density.predicted>
1.399±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
11.74±0.70    Most Acidic Temp: 25 °C

$$$$
