[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone

C139H131F6N21O15S6 — CID 163469707

IUPAC[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone
SMILESCc1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(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(=O)c3ccccn3)C2)cc1F.Cn1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)n1.Cn1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3nccs3)C2)c1.Cn1ncc(S(=O)(=O)[C@H]2CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)n1
InChIInChI=1S/C30H27F2N3O3S.C30H28FN3O3S.C27H26FN5O3S.C26H25FN6O3S.C26H25FN4O3S2/c1-19-5-11-23(15-25(19)32)39(37,38)24-12-6-20-14-28-27(34-18-35(28)22-9-7-21(31)8-10-22)17-30(20,16-24)29(36)26-4-2-3-13-33-26;1-20-5-12-24(13-6-20)38(36,37)25-14-7-21-16-28-27(33-19-34(28)23-10-8-22(31)9-11-23)18-30(21,17-25)29(35)26-4-2-3-15-32-26;1-32-13-11-25(31-32)37(35,36)21-10-5-18-14-24-23(30-17-33(24)20-8-6-19(28)7-9-20)16-27(18,15-21)26(34)22-4-2-3-12-29-22;1-32-30-15-24(31-32)37(35,36)20-10-5-17-12-23-22(29-16-33(23)19-8-6-18(27)7-9-19)14-26(17,13-20)25(34)21-4-2-3-11-28-21;1-30-10-8-21(15-30)36(33,34)20-7-2-17-12-23-22(29-16-31(23)19-5-3-18(27)4-6-19)14-26(17,13-20)24(32)25-28-9-11-35-25/h2-5,7-11,13,15,18,20,24H,6,12,14,16-17H2,1H3;2-6,8-13,15,19,21,25H,7,14,16-18H2,1H3;2-4,6-9,11-13,17-18,21H,5,10,14-16H2,1H3;2-4,6-9,11,15-17,20H,5,10,12-14H2,1H3;3-6,8-11,15-17,20H,2,7,12-14H2,1H3/t20?,24-,30+;21?,25-,30+;18?,21-,27+;2*17?,20-,26+/m00000/s1
InChIKeyBVOBECSCUAMTNI-WBUNRZPWSA-N
MW2642.10 g/mol
LogP22.10
Rot. Bonds25

About [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone

[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone (PubChem CID 163469707) has the molecular formula C139H131F6N21O15S6 and a molecular weight of 2642.10 g/mol. Its IUPAC name is [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone
PubChem CID163469707
Molecular FormulaC139H131F6N21O15S6
Molecular Weight2642.10 g/mol
Exact Mass2639.84
IUPAC Name[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone
SMILESCc1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(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(=O)c3ccccn3)C2)cc1F.Cn1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)n1.Cn1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3nccs3)C2)c1.Cn1ncc(S(=O)(=O)[C@H]2CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)n1
InChIInChI=1S/C30H27F2N3O3S.C30H28FN3O3S.C27H26FN5O3S.C26H25FN6O3S.C26H25FN4O3S2/c1-19-5-11-23(15-25(19)32)39(37,38)24-12-6-20-14-28-27(34-18-35(28)22-9-7-21(31)8-10-22)17-30(20,16-24)29(36)26-4-2-3-13-33-26;1-20-5-12-24(13-6-20)38(36,37)25-14-7-21-16-28-27(33-19-34(28)23-10-8-22(31)9-11-23)18-30(21,17-25)29(35)26-4-2-3-15-32-26;1-32-13-11-25(31-32)37(35,36)21-10-5-18-14-24-23(30-17-33(24)20-8-6-19(28)7-9-20)16-27(18,15-21)26(34)22-4-2-3-12-29-22;1-32-30-15-24(31-32)37(35,36)20-10-5-17-12-23-22(29-16-33(23)19-8-6-18(27)7-9-19)14-26(17,13-20)25(34)21-4-2-3-11-28-21;1-30-10-8-21(15-30)36(33,34)20-7-2-17-12-23-22(29-16-31(23)19-5-3-18(27)4-6-19)14-26(17,13-20)24(32)25-28-9-11-35-25/h2-5,7-11,13,15,18,20,24H,6,12,14,16-17H2,1H3;2-6,8-13,15,19,21,25H,7,14,16-18H2,1H3;2-4,6-9,11-13,17-18,21H,5,10,14-16H2,1H3;2-4,6-9,11,15-17,20H,5,10,12-14H2,1H3;3-6,8-11,15-17,20H,2,7,12-14H2,1H3/t20?,24-,30+;21?,25-,30+;18?,21-,27+;2*17?,20-,26+/m00000/s1
InChIKeyBVOBECSCUAMTNI-WBUNRZPWSA-N
XLogP22.10
TPSA463.06 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds25
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002642.10
LogP ≤ 522.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Analyze [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone (CID 163469707) is [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone is Cc1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(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(=O)c3ccccn3)C2)cc1F.Cn1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)n1.Cn1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3nccs3)C2)c1.Cn1ncc(S(=O)(=O)[C@H]2CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)n1.
What is the InChIKey of [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone?
The InChIKey is BVOBECSCUAMTNI-WBUNRZPWSA-N. The full InChI is InChI=1S/C30H27F2N3O3S.C30H28FN3O3S.C27H26FN5O3S.C26H25FN6O3S.C26H25FN4O3S2/c1-19-5-11-23(15-25(19)32)39(37,38)24-12-6-20-14-28-27(34-18-35(28)22-9-7-21(31)8-10-22)17-30(20,16-24)29(36)26-4-2-3-13-33-26;1-20-5-12-24(13-6-20)38(36,37)25-14-7-21-16-28-27(33-19-34(28)23-10-8-22(31)9-11-23)18-30(21,17-25)29(35)26-4-2-3-15-32-26;1-32-13-11-25(31-32)37(35,36)21-10-5-18-14-24-23(30-17-33(24)20-8-6-19(28)7-9-20)16-27(18,15-21)26(34)22-4-2-3-12-29-22;1-32-30-15-24(31-32)37(35,36)20-10-5-17-12-23-22(29-16-33(23)19-8-6-18(27)7-9-19)14-26(17,13-20)25(34)21-4-2-3-11-28-21;1-30-10-8-21(15-30)36(33,34)20-7-2-17-12-23-22(29-16-31(23)19-5-3-18(27)4-6-19)14-26(17,13-20)24(32)25-28-9-11-35-25/h2-5,7-11,13,15,18,20,24H,6,12,14,16-17H2,1H3;2-6,8-13,15,19,21,25H,7,14,16-18H2,1H3;2-4,6-9,11-13,17-18,21H,5,10,14-16H2,1H3;2-4,6-9,11,15-17,20H,5,10,12-14H2,1H3;3-6,8-11,15-17,20H,2,7,12-14H2,1H3/t20?,24-,30+;21?,25-,30+;18?,21-,27+;2*17?,20-,26+/m00000/s1.
What are the key properties of [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone?
[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 2642.10 g/mol, XLogP of 22.10, 25 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 163469707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).