(2′S,3′S,3′aS,10′aS)-6-Chloro-3′-(3-chloro-2-fluorophenyl)-1′-(cyclopropylmet...
C31H25Cl2FN4O3
2095116-40-6 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  43 50 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.0019 8.7515 0.0 0
M  V30 2 O 5.2891 3.2704 0.0 0
M  V30 3 F 3.8963 3.0422 0.0 0
M  V30 4 Cl 4.3782 0.0000 0.0 0
M  V30 5 Cl 0.0000 9.3515 0.0 0
M  V30 6 C 13.4183 3.3468 0.0 0
M  V30 7 C 15.7073 5.4078 0.0 0
M  V30 8 O 16.8517 6.4383 0.0 0
M  V30 9 O 16.0274 3.9014 0.0 0
M  V30 10 C 5.1456 6.0111 0.0 0 CFG=1
M  V30 11 C 6.2900 4.9805 0.0 0 CFG=1
M  V30 12 N 5.7719 7.4179 0.0 0
M  V30 13 C 4.0010 7.0415 0.0 0
M  V30 14 C 4.5191 4.6041 0.0 0
M  V30 15 C 7.6236 5.7505 0.0 0 CFG=2
M  V30 16 C 7.3035 7.2569 0.0 0 CFG=1
M  V30 17 C 2.6673 6.2715 0.0 0
M  V30 18 C 4.0010 8.5815 0.0 0
M  V30 19 N 2.9875 4.7652 0.0 0
M  V30 20 N 9.1553 5.5896 0.0 0
M  V30 21 C 8.6373 8.0270 0.0 0
M  V30 22 C 1.3337 7.0415 0.0 0
M  V30 23 C 2.6673 9.3515 0.0 0
M  V30 24 C 9.7817 6.9965 0.0 0
M  V30 25 N 10.2997 4.5591 0.0 0
M  V30 26 C 1.3337 8.5815 0.0 0
M  V30 27 C 11.3132 6.8354 0.0 0
M  V30 28 C 11.6334 5.3291 0.0 0
M  V30 29 C 12.4578 7.8660 0.0 0
M  V30 30 C 13.0981 4.8533 0.0 0
M  V30 31 C 13.9224 7.3900 0.0 0
M  V30 32 C 14.2425 5.8837 0.0 0
M  V30 33 C 6.5310 3.4595 0.0 0
M  V30 34 C 5.3341 2.4902 0.0 0
M  V30 35 C 7.9686 2.9076 0.0 0
M  V30 36 C 5.5749 0.9691 0.0 0
M  V30 37 C 8.2096 1.3865 0.0 0
M  V30 38 C 7.0127 0.4173 0.0 0
M  V30 39 C 5.7719 10.0854 0.0 0
M  V30 40 C 5.7719 11.6254 0.0 0
M  V30 41 C 7.1056 10.8554 0.0 0
M  V30 42 H 7.9440 4.2442 0.0 0
M  V30 43 H 6.9833 8.7633 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 12
M  V30 2 1 1 39
M  V30 3 2 2 14
M  V30 4 1 3 34
M  V30 5 1 4 36
M  V30 6 1 5 26
M  V30 7 1 6 30
M  V30 8 1 7 8
M  V30 9 2 7 9
M  V30 10 1 7 32
M  V30 11 1 10 11
M  V30 12 1 10 12 CFG=3
M  V30 13 1 10 13
M  V30 14 1 10 14
M  V30 15 1 11 15
M  V30 16 1 11 33 CFG=3
M  V30 17 1 12 16
M  V30 18 1 13 17
M  V30 19 2 13 18
M  V30 20 1 14 19
M  V30 21 1 15 16
M  V30 22 1 15 20
M  V30 23 1 15 42 CFG=3
M  V30 24 1 16 21
M  V30 25 1 16 43 CFG=3
M  V30 26 1 17 19
M  V30 27 2 17 22
M  V30 28 1 18 23
M  V30 29 1 20 24
M  V30 30 1 20 25
M  V30 31 1 21 24
M  V30 32 1 22 26
M  V30 33 2 23 26
M  V30 34 2 24 27
M  V30 35 2 25 28
M  V30 36 1 27 28
M  V30 37 1 27 29
M  V30 38 1 28 30
M  V30 39 2 29 31
M  V30 40 2 30 32
M  V30 41 1 31 32
M  V30 42 2 33 34
M  V30 43 1 33 35
M  V30 44 1 34 36
M  V30 45 2 35 37
M  V30 46 2 36 38
M  V30 47 1 37 38
M  V30 48 1 39 40
M  V30 49 1 39 41
M  V30 50 1 40 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 10 11 15 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2095116-40-6

> <cas.index.name>
Spiro[3H-indole-3,2′(1′H)-pyrrolo[2′,3′:4,5]pyrrolo[1,2-b]indazole]-7′-carboxylic acid, 6-chloro-3′-(3-chloro-2-fluorophenyl)-1′-(cyclopropylmethyl)-1,2,3′,3′a,10′,10′a-hexahydro-6′-methyl-2-oxo-, (2′S,3′S,3′aS,10′aS)-

> <molecular.formula>
C31H25Cl2FN4O3

> <molecular.weight>
591.46

> <boiling.point.predicted>
788.0±60.0 °C    Press: 760 Torr

> <density.predicted>
1.68±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
3.29±0.40    Most Acidic Temp: 25 °C

$$$$
