N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,3-dimethylbenzenesulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone

C93H85F6N13O7S3 — CID 160992325

About N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,3-dimethylbenzenesulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,3-dimethylbenzenesulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone (PubChem CID 160992325) has the molecular formula C93H85F6N13O7S3 and a molecular weight of 1706.98 g/mol. Its IUPAC name is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,3-dimethylbenzenesulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,3-dimethylbenzenesulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone
• PubChem CID: 160992325
• Molecular Formula: C93H85F6N13O7S3
• Molecular Weight: 1706.98 g/mol
• Exact Mass: 1705.58
• IUPAC Name: N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,3-dimethylbenzenesulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone
• SMILES: C=S(=O)(c1ccc(C(F)(F)F)cc1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1.C=S(=O)(c1cccnc1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1.Cc1cccc(S(=O)(=O)N(C)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)c1
• InChI: InChI=1S/C32H28F4N4O2S.C31H29FN4O3S.C30H28FN5O2S/c1-39(43(2,42)27-14-7-22(8-15-27)32(34,35)36)26-11-6-23-17-29-21(20-38-40(29)25-12-9-24(33)10-13-25)18-31(23,19-26)30(41)28-5-3-4-16-37-28;1-21-6-5-7-27(16-21)40(38,39)35(2)26-12-9-23-17-29-22(20-34-36(29)25-13-10-24(32)11-14-25)18-31(23,19-26)30(37)28-8-3-4-15-33-28;1-35(39(2,38)26-6-5-14-32-20-26)25-11-8-22-16-28-21(19-34-36(28)24-12-9-23(31)10-13-24)17-30(22,18-25)29(37)27-7-3-4-15-33-27/h3-5,7-10,12-17,20,26H,2,6,11,18-19H2,1H3;3-8,10-11,13-17,20,26H,9,12,18-19H2,1-2H3;3-7,9-10,12-16,19-20,25H,2,8,11,17-18H2,1H3/t26-,31-,43?;26-,31-;25-,30-,39?/m000/s1
• InChIKey: TUUIPMYNHDMBQU-PEKIDSHYSA-N
• XLogP: 16.59
• TPSA: 234.23 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1706.98
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,3-dimethylbenzenesulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone?

The IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,3-dimethylbenzenesulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone (CID 160992325) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,3-dimethylbenzenesulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone.

What is the SMILES notation for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,3-dimethylbenzenesulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone?

The canonical SMILES for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,3-dimethylbenzenesulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone is C=S(=O)(c1ccc(C(F)(F)F)cc1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1.C=S(=O)(c1cccnc1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1.Cc1cccc(S(=O)(=O)N(C)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)c1.

What is the InChIKey of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,3-dimethylbenzenesulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone?

The InChIKey is TUUIPMYNHDMBQU-PEKIDSHYSA-N. The full InChI is InChI=1S/C32H28F4N4O2S.C31H29FN4O3S.C30H28FN5O2S/c1-39(43(2,42)27-14-7-22(8-15-27)32(34,35)36)26-11-6-23-17-29-21(20-38-40(29)25-12-9-24(33)10-13-25)18-31(23,19-26)30(41)28-5-3-4-16-37-28;1-21-6-5-7-27(16-21)40(38,39)35(2)26-12-9-23-17-29-22(20-34-36(29)25-13-10-24(32)11-14-25)18-31(23,19-26)30(37)28-8-3-4-15-33-28;1-35(39(2,38)26-6-5-14-32-20-26)25-11-8-22-16-28-21(19-34-36(28)24-12-9-23(31)10-13-24)17-30(22,18-25)29(37)27-7-3-4-15-33-27/h3-5,7-10,12-17,20,26H,2,6,11,18-19H2,1H3;3-8,10-11,13-17,20,26H,9,12,18-19H2,1-2H3;3-7,9-10,12-16,19-20,25H,2,8,11,17-18H2,1H3/t26-,31-,43?;26-,31-;25-,30-,39?/m000/s1.

What are the key properties of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,3-dimethylbenzenesulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone?

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,3-dimethylbenzenesulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 1706.98 g/mol, XLogP of 16.59, 18 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,3-dimethylbenzenesulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 160992325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).