(4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-6-benzylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8,8a,9-hexahydrobenzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-1-pyridin-2-ylethanol

C151H150F7N15O14S5 — CID 163582021

IUPAC(4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-6-benzylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8,8a,9-hexahydrobenzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-1-pyridin-2-ylethanol
SMILESCc1ccc(S(=O)(=O)[C@@]2(C)CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cc1.Cc1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(C)(O)c3ccccn3)C2)cc1.Cc1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(F)(F)c3ccccn3)C2)cc1.O=C(c1ccccn1)[C@]12Cc3ncn(-c4ccc(F)cc4)c3CC1CC[C@H](S(=O)(=O)C1CCCCC1)C2.O=C(c1ccccn1)[C@]12Cc3ncn(-c4ccc(F)cc4)c3CC1CC[C@H](S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C31H32FN3O3S.C31H30FN3O3S.C30H28F3N3O2S.C30H28FN3O3S.C29H32FN3O3S/c1-21-6-13-25(14-7-21)39(37,38)26-15-8-22-17-28-27(34-20-35(28)24-11-9-23(32)10-12-24)19-31(22,18-26)30(2,36)29-5-3-4-16-33-29;1-21-6-12-25(13-7-21)39(37,38)30(2)15-14-22-17-28-27(34-20-35(28)24-10-8-23(32)9-11-24)18-31(22,19-30)29(36)26-5-3-4-16-33-26;1-20-5-12-24(13-6-20)39(37,38)25-14-7-21-16-27-26(35-19-36(27)23-10-8-22(31)9-11-23)18-29(21,17-25)30(32,33)28-4-2-3-15-34-28;31-23-10-12-24(13-11-23)34-20-33-27-18-30(29(35)26-8-4-5-15-32-26)17-25(14-9-22(30)16-28(27)34)38(36,37)19-21-6-2-1-3-7-21;30-21-10-12-22(13-11-21)33-19-32-26-18-29(28(34)25-8-4-5-15-31-25)17-24(14-9-20(29)16-27(26)33)37(35,36)23-6-2-1-3-7-23/h3-7,9-14,16,20,22,26,36H,8,15,17-19H2,1-2H3;3-13,16,20,22H,14-15,17-19H2,1-2H3;2-6,8-13,15,19,21,25H,7,14,16-18H2,1H3;1-8,10-13,15,20,22,25H,9,14,16-19H2;4-5,8,10-13,15,19-20,23-24H,1-3,6-7,9,14,16-18H2/t22?,26-,30?,31+;22?,30-,31-;21?,25-,29+;22?,25-,30+;20?,24-,29+/m00000/s1
InChIKeyGIIZTUVRZVXYAX-REMYLKDCSA-N
MW2692.27 g/mol
LogP27.75
Rot. Bonds26

About (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-6-benzylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8,8a,9-hexahydrobenzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-1-pyridin-2-ylethanol

(4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-6-benzylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8,8a,9-hexahydrobenzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-1-pyridin-2-ylethanol (PubChem CID 163582021) has the molecular formula C151H150F7N15O14S5 and a molecular weight of 2692.27 g/mol. Its IUPAC name is (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-6-benzylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8,8a,9-hexahydrobenzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-1-pyridin-2-ylethanol.

Molecular Properties

Compound Name(4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-6-benzylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8,8a,9-hexahydrobenzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-1-pyridin-2-ylethanol
PubChem CID163582021
Molecular FormulaC151H150F7N15O14S5
Molecular Weight2692.27 g/mol
Exact Mass2690.00
IUPAC Name(4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-6-benzylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8,8a,9-hexahydrobenzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-1-pyridin-2-ylethanol
SMILESCc1ccc(S(=O)(=O)[C@@]2(C)CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cc1.Cc1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(C)(O)c3ccccn3)C2)cc1.Cc1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(F)(F)c3ccccn3)C2)cc1.O=C(c1ccccn1)[C@]12Cc3ncn(-c4ccc(F)cc4)c3CC1CC[C@H](S(=O)(=O)C1CCCCC1)C2.O=C(c1ccccn1)[C@]12Cc3ncn(-c4ccc(F)cc4)c3CC1CC[C@H](S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C31H32FN3O3S.C31H30FN3O3S.C30H28F3N3O2S.C30H28FN3O3S.C29H32FN3O3S/c1-21-6-13-25(14-7-21)39(37,38)26-15-8-22-17-28-27(34-20-35(28)24-11-9-23(32)10-12-24)19-31(22,18-26)30(2,36)29-5-3-4-16-33-29;1-21-6-12-25(13-7-21)39(37,38)30(2)15-14-22-17-28-27(34-20-35(28)24-10-8-23(32)9-11-24)18-31(22,19-30)29(36)26-5-3-4-16-33-26;1-20-5-12-24(13-6-20)39(37,38)25-14-7-21-16-27-26(35-19-36(27)23-10-8-22(31)9-11-23)18-29(21,17-25)30(32,33)28-4-2-3-15-34-28;31-23-10-12-24(13-11-23)34-20-33-27-18-30(29(35)26-8-4-5-15-32-26)17-25(14-9-22(30)16-28(27)34)38(36,37)19-21-6-2-1-3-7-21;30-21-10-12-22(13-11-21)33-19-32-26-18-29(28(34)25-8-4-5-15-31-25)17-24(14-9-20(29)16-27(26)33)37(35,36)23-6-2-1-3-7-23/h3-7,9-14,16,20,22,26,36H,8,15,17-19H2,1-2H3;3-13,16,20,22H,14-15,17-19H2,1-2H3;2-6,8-13,15,19,21,25H,7,14,16-18H2,1H3;1-8,10-13,15,20,22,25H,9,14,16-19H2;4-5,8,10-13,15,19-20,23-24H,1-3,6-7,9,14,16-18H2/t22?,26-,30?,31+;22?,30-,31-;21?,25-,29+;22?,25-,30+;20?,24-,29+/m00000/s1
InChIKeyGIIZTUVRZVXYAX-REMYLKDCSA-N
XLogP27.75
TPSA395.69 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds26
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002692.27
LogP ≤ 527.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Analyze (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-6-benzylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8,8a,9-hexahydrobenzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-1-pyridin-2-ylethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-6-benzylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8,8a,9-hexahydrobenzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-1-pyridin-2-ylethanol?
The IUPAC name of (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-6-benzylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8,8a,9-hexahydrobenzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-1-pyridin-2-ylethanol (CID 163582021) is (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-6-benzylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8,8a,9-hexahydrobenzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-1-pyridin-2-ylethanol.
What is the SMILES notation for (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-6-benzylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8,8a,9-hexahydrobenzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-1-pyridin-2-ylethanol?
The canonical SMILES for (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-6-benzylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8,8a,9-hexahydrobenzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-1-pyridin-2-ylethanol is Cc1ccc(S(=O)(=O)[C@@]2(C)CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cc1.Cc1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(C)(O)c3ccccn3)C2)cc1.Cc1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(F)(F)c3ccccn3)C2)cc1.O=C(c1ccccn1)[C@]12Cc3ncn(-c4ccc(F)cc4)c3CC1CC[C@H](S(=O)(=O)C1CCCCC1)C2.O=C(c1ccccn1)[C@]12Cc3ncn(-c4ccc(F)cc4)c3CC1CC[C@H](S(=O)(=O)Cc1ccccc1)C2.
What is the InChIKey of (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-6-benzylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8,8a,9-hexahydrobenzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-1-pyridin-2-ylethanol?
The InChIKey is GIIZTUVRZVXYAX-REMYLKDCSA-N. The full InChI is InChI=1S/C31H32FN3O3S.C31H30FN3O3S.C30H28F3N3O2S.C30H28FN3O3S.C29H32FN3O3S/c1-21-6-13-25(14-7-21)39(37,38)26-15-8-22-17-28-27(34-20-35(28)24-11-9-23(32)10-12-24)19-31(22,18-26)30(2,36)29-5-3-4-16-33-29;1-21-6-12-25(13-7-21)39(37,38)30(2)15-14-22-17-28-27(34-20-35(28)24-10-8-23(32)9-11-24)18-31(22,19-30)29(36)26-5-3-4-16-33-26;1-20-5-12-24(13-6-20)39(37,38)25-14-7-21-16-27-26(35-19-36(27)23-10-8-22(31)9-11-23)18-29(21,17-25)30(32,33)28-4-2-3-15-34-28;31-23-10-12-24(13-11-23)34-20-33-27-18-30(29(35)26-8-4-5-15-32-26)17-25(14-9-22(30)16-28(27)34)38(36,37)19-21-6-2-1-3-7-21;30-21-10-12-22(13-11-21)33-19-32-26-18-29(28(34)25-8-4-5-15-31-25)17-24(14-9-20(29)16-27(26)33)37(35,36)23-6-2-1-3-7-23/h3-7,9-14,16,20,22,26,36H,8,15,17-19H2,1-2H3;3-13,16,20,22H,14-15,17-19H2,1-2H3;2-6,8-13,15,19,21,25H,7,14,16-18H2,1H3;1-8,10-13,15,20,22,25H,9,14,16-19H2;4-5,8,10-13,15,19-20,23-24H,1-3,6-7,9,14,16-18H2/t22?,26-,30?,31+;22?,30-,31-;21?,25-,29+;22?,25-,30+;20?,24-,29+/m00000/s1.
What are the key properties of (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-6-benzylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8,8a,9-hexahydrobenzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-1-pyridin-2-ylethanol?
(4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-6-benzylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8,8a,9-hexahydrobenzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-1-pyridin-2-ylethanol has a molecular weight of 2692.27 g/mol, XLogP of 27.75, 26 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-6-benzylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8,8a,9-hexahydrobenzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-1-pyridin-2-ylethanol is sourced from PubChem (CID 163582021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).