[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-3-methylimidazole-4-sulfonamide;[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

C112H100F16N24O10S6 — CID 157277146

About [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-3-methylimidazole-4-sulfonamide;[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-3-methylimidazole-4-sulfonamide;[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 157277146) has the molecular formula C112H100F16N24O10S6 and a molecular weight of 2438.56 g/mol. Its IUPAC name is [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-3-methylimidazole-4-sulfonamide;[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-3-methylimidazole-4-sulfonamide;[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 157277146
• Molecular Formula: C112H100F16N24O10S6
• Molecular Weight: 2438.56 g/mol
• Exact Mass: 2436.61
• IUPAC Name: [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-3-methylimidazole-4-sulfonamide;[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: C=S(=O)(CC1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1)c1cnn(C)c1.C=S(=O)(c1cn(C)nn1)N(CC(F)F)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.CCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1)S(=O)(=O)c1cncn1C.Cn1cnc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C(F)(F)F)cn3)C2)n1
• InChI: InChI=1S/C29H27F4N7O2S.C28H26F4N6O3S2.C28H25F4N5O2S2.C27H22F4N6O3S/c1-38-17-27(36-37-38)43(2,42)39(16-26(32)33)23-6-3-19-11-25-18(15-35-40(25)22-7-4-20(30)5-8-22)13-29(19,14-23)28(41)24-12-21(31)9-10-34-24;1-3-37(43(40,41)24-15-33-16-36(24)2)21-7-4-18-10-22-17(13-35-38(22)20-8-5-19(29)6-9-20)11-27(18,12-21)25(39)26-34-14-23(42-26)28(30,31)32;1-36-15-22(13-34-36)41(2,39)16-17-3-4-19-9-23-18(12-35-37(23)21-7-5-20(29)6-8-21)11-27(19,10-17)25(38)26-33-14-24(40-26)28(30,31)32;1-36-15-33-25(35-36)41(39,40)21-8-2-17-10-23-16(13-34-37(23)20-6-4-19(28)5-7-20)11-26(17,12-21)24(38)22-9-3-18(14-32-22)27(29,30)31/h4-5,7-12,15,17,23,26H,2-3,6,13-14,16H2,1H3;5-6,8-10,13-16,21H,3-4,7,11-12H2,1-2H3;5-9,12-15,17H,2-4,10-11,16H2,1H3;3-7,9-10,13-15,21H,2,8,11-12H2,1H3/t23-,29-,43?;21-,27-;17?,27-,41?;21-,26-/m0010/s1
• InChIKey: AZFVEQGXBKEONZ-JECFUKRYSA-N
• XLogP: 19.58
• TPSA: 397.08 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2438.56
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-3-methylimidazole-4-sulfonamide;[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?

The IUPAC name of [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-3-methylimidazole-4-sulfonamide;[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 157277146) is [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-3-methylimidazole-4-sulfonamide;[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

What is the SMILES notation for [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-3-methylimidazole-4-sulfonamide;[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?

The canonical SMILES for [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-3-methylimidazole-4-sulfonamide;[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is C=S(=O)(CC1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1)c1cnn(C)c1.C=S(=O)(c1cn(C)nn1)N(CC(F)F)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.CCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1)S(=O)(=O)c1cncn1C.Cn1cnc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C(F)(F)F)cn3)C2)n1.

What is the InChIKey of [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-3-methylimidazole-4-sulfonamide;[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is AZFVEQGXBKEONZ-JECFUKRYSA-N. The full InChI is InChI=1S/C29H27F4N7O2S.C28H26F4N6O3S2.C28H25F4N5O2S2.C27H22F4N6O3S/c1-38-17-27(36-37-38)43(2,42)39(16-26(32)33)23-6-3-19-11-25-18(15-35-40(25)22-7-4-20(30)5-8-22)13-29(19,14-23)28(41)24-12-21(31)9-10-34-24;1-3-37(43(40,41)24-15-33-16-36(24)2)21-7-4-18-10-22-17(13-35-38(22)20-8-5-19(29)6-9-20)11-27(18,12-21)25(39)26-34-14-23(42-26)28(30,31)32;1-36-15-22(13-34-36)41(2,39)16-17-3-4-19-9-23-18(12-35-37(23)21-7-5-20(29)6-8-21)11-27(19,10-17)25(38)26-33-14-24(40-26)28(30,31)32;1-36-15-33-25(35-36)41(39,40)21-8-2-17-10-23-16(13-34-37(23)20-6-4-19(28)5-7-20)11-26(17,12-21)24(38)22-9-3-18(14-32-22)27(29,30)31/h4-5,7-12,15,17,23,26H,2-3,6,13-14,16H2,1H3;5-6,8-10,13-16,21H,3-4,7,11-12H2,1-2H3;5-9,12-15,17H,2-4,10-11,16H2,1H3;3-7,9-10,13-15,21H,2,8,11-12H2,1H3/t23-,29-,43?;21-,27-;17?,27-,41?;21-,26-/m0010/s1.

What are the key properties of [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-3-methylimidazole-4-sulfonamide;[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?

[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-3-methylimidazole-4-sulfonamide;[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 2438.56 g/mol, XLogP of 19.58, 26 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-3-methylimidazole-4-sulfonamide;[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 157277146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).