(3′S)-1′,2′,5,7-Tetrahydro-N-[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroeth...
C29H23F6N5O3
1374248-81-3 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  43 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O 14.5442 11.0824 0.0 0
M  V30 2 C 9.2402 6.6685 0.0 0
M  V30 3 N 8.4702 5.3348 0.0 0
M  V30 4 O 8.4702 8.0022 0.0 0
M  V30 5 O 6.9302 2.6673 0.0 0
M  V30 6 C 3.8501 2.6673 0.0 0
M  V30 7 C 4.6201 1.3337 0.0 0
M  V30 8 F 5.9539 2.1037 0.0 0
M  V30 9 F 5.3901 0.0000 0.0 0
M  V30 10 F 3.2864 0.5637 0.0 0
M  V30 11 C 2.3101 5.3348 0.0 0
M  V30 12 F 1.5400 6.6685 0.0 0
M  V30 13 F 6.1601 9.3360 0.0 0
M  V30 14 F 0.0000 9.3360 0.0 0
M  V30 15 C 15.5277 8.5204 0.0 0 CFG=1
M  V30 16 C 16.9347 7.8939 0.0 0
M  V30 17 C 14.1209 9.1467 0.0 0
M  V30 18 C 15.3668 6.9887 0.0 0
M  V30 19 C 15.6886 10.0520 0.0 0
M  V30 20 C 17.9651 9.0385 0.0 0
M  V30 21 C 17.4105 6.4293 0.0 0
M  V30 22 C 13.0903 8.0022 0.0 0
M  V30 23 C 13.8603 6.6685 0.0 0
M  V30 24 N 17.1951 10.3721 0.0 0
M  V30 25 N 19.4714 8.7181 0.0 0
M  V30 26 C 18.9168 6.1090 0.0 0
M  V30 27 C 11.5503 8.0022 0.0 0
M  V30 28 N 13.0903 5.3348 0.0 0
M  V30 29 C 19.9474 7.2536 0.0 0
M  V30 30 C 10.7802 6.6685 0.0 0
M  V30 31 C 11.5503 5.3348 0.0 0
M  V30 32 C 6.9302 5.3348 0.0 0 CFG=2
M  V30 33 C 6.1601 6.6685 0.0 0
M  V30 34 C 6.1601 4.0012 0.0 0
M  V30 35 C 4.6201 6.6685 0.0 0 CFG=1
M  V30 36 N 4.6201 4.0012 0.0 0
M  V30 37 C 3.8501 5.3348 0.0 0 CFG=1
M  V30 38 C 3.8501 8.0022 0.0 0
M  V30 39 C 2.3101 8.0022 0.0 0
M  V30 40 C 4.6201 9.3360 0.0 0
M  V30 41 C 1.5400 9.3360 0.0 0
M  V30 42 C 3.8501 10.6697 0.0 0
M  V30 43 C 2.3101 10.6697 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 19
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 2 30
M  V30 5 1 32 3 CFG=3
M  V30 6 2 5 34
M  V30 7 1 6 7
M  V30 8 1 6 36
M  V30 9 1 7 8
M  V30 10 1 7 9
M  V30 11 1 7 10
M  V30 12 1 37 11 CFG=3
M  V30 13 1 12 39
M  V30 14 1 13 40
M  V30 15 1 14 41
M  V30 16 1 15 16
M  V30 17 1 15 17 CFG=1
M  V30 18 1 15 18
M  V30 19 1 15 19
M  V30 20 1 16 20
M  V30 21 2 16 21
M  V30 22 1 17 22
M  V30 23 1 18 23
M  V30 24 1 19 24
M  V30 25 1 20 24
M  V30 26 2 20 25
M  V30 27 1 21 26
M  V30 28 1 22 23
M  V30 29 2 22 27
M  V30 30 2 23 28
M  V30 31 1 25 29
M  V30 32 2 26 29
M  V30 33 1 27 30
M  V30 34 1 28 31
M  V30 35 2 30 31
M  V30 36 1 32 33
M  V30 37 1 32 34
M  V30 38 1 33 35
M  V30 39 1 34 36
M  V30 40 1 35 37
M  V30 41 1 35 38 CFG=3
M  V30 42 1 36 37
M  V30 43 2 38 39
M  V30 44 1 38 40
M  V30 45 1 39 41
M  V30 46 2 40 42
M  V30 47 2 41 43
M  V30 48 1 42 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 15 32 35 37)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1374248-81-3

> <cas.index.name>
Spiro[6H-cyclopenta[b]pyridine-6,3′-[3H]pyrrolo[2,3-b]pyridine]-3-carboxamide, 1′,2′,5,7-tetrahydro-N-[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)-3-piperidinyl]-2′-oxo-, (3′S)-

> <molecular.formula>
C29H23F6N5O3

> <molecular.weight>
603.52

> <boiling.point.predicted>
693.9±55.0 °C    Press: 760 Torr

> <density.predicted>
1.54±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
11.08±0.20    Most Acidic Temp: 25 °C

$$$$
