[(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[6-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone

C122H111F9N20O11S4 — CID 159359604

About [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[6-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone

[(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[6-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone (PubChem CID 159359604) has the molecular formula C122H111F9N20O11S4 and a molecular weight of 2332.61 g/mol. Its IUPAC name is [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[6-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[6-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone
• PubChem CID: 159359604
• Molecular Formula: C122H111F9N20O11S4
• Molecular Weight: 2332.61 g/mol
• Exact Mass: 2330.75
• IUPAC Name: [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[6-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone
• SMILES: C=S(=O)(c1ccc(F)cc1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C3CC3)cn2)C1.CCn1ncc(S(=O)(=O)C2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C4CC4)cn3)C2)n1.CCn1ncc(S(=O)(=O)N(C)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cccc(C(F)(F)F)n3)C2)n1.O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@](F)(S(=O)(=O)c1ccccc1)C2
• InChI: InChI=1S/C34H32F2N4O2S.C30H29FN6O3S.C29H27F4N7O3S.C29H23F2N3O3S/c1-39(43(2,42)30-14-9-27(36)10-15-30)29-11-6-25-17-32-24(21-38-40(32)28-12-7-26(35)8-13-28)18-34(25,19-29)33(41)31-16-5-23(20-37-31)22-3-4-22;1-2-36-33-18-28(35-36)41(39,40)25-11-6-22-13-27-21(17-34-37(27)24-9-7-23(31)8-10-24)14-30(22,15-25)29(38)26-12-5-20(16-32-26)19-3-4-19;1-3-39-34-17-26(37-39)44(42,43)38(2)22-10-7-19-13-24-18(16-35-40(24)21-11-8-20(30)9-12-21)14-28(19,15-22)27(41)23-5-4-6-25(36-23)29(31,32)33;30-22-9-11-23(12-10-22)34-26-16-21-13-14-29(31,38(36,37)24-6-2-1-3-7-24)19-28(21,17-20(26)18-33-34)27(35)25-8-4-5-15-32-25/h5,7-10,12-17,20-22,29H,2-4,6,11,18-19H2,1H3;5,7-10,12-13,16-19,25H,2-4,6,11,14-15H2,1H3;4-6,8-9,11-13,16-17,22H,3,7,10,14-15H2,1-2H3;1-12,15-16,18H,13-14,17,19H2/t29-,34-,43?;25?,30-;22-,28-;28-,29-/m0000/s1
• InChIKey: LIJCVLFUHSSGFW-OHAQMVRZSA-N
• XLogP: 21.39
• TPSA: 378.51 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2332.61
LogP ≤ 5	21.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[6-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone?

The IUPAC name of [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[6-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone (CID 159359604) is [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[6-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone.

What is the SMILES notation for [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[6-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone?

The canonical SMILES for [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[6-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone is C=S(=O)(c1ccc(F)cc1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C3CC3)cn2)C1.CCn1ncc(S(=O)(=O)C2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C4CC4)cn3)C2)n1.CCn1ncc(S(=O)(=O)N(C)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cccc(C(F)(F)F)n3)C2)n1.O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@](F)(S(=O)(=O)c1ccccc1)C2.

What is the InChIKey of [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[6-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone?

The InChIKey is LIJCVLFUHSSGFW-OHAQMVRZSA-N. The full InChI is InChI=1S/C34H32F2N4O2S.C30H29FN6O3S.C29H27F4N7O3S.C29H23F2N3O3S/c1-39(43(2,42)30-14-9-27(36)10-15-30)29-11-6-25-17-32-24(21-38-40(32)28-12-7-26(35)8-13-28)18-34(25,19-29)33(41)31-16-5-23(20-37-31)22-3-4-22;1-2-36-33-18-28(35-36)41(39,40)25-11-6-22-13-27-21(17-34-37(27)24-9-7-23(31)8-10-24)14-30(22,15-25)29(38)26-12-5-20(16-32-26)19-3-4-19;1-3-39-34-17-26(37-39)44(42,43)38(2)22-10-7-19-13-24-18(16-35-40(24)21-11-8-20(30)9-12-21)14-28(19,15-22)27(41)23-5-4-6-25(36-23)29(31,32)33;30-22-9-11-23(12-10-22)34-26-16-21-13-14-29(31,38(36,37)24-6-2-1-3-7-24)19-28(21,17-20(26)18-33-34)27(35)25-8-4-5-15-32-25/h5,7-10,12-17,20-22,29H,2-4,6,11,18-19H2,1H3;5,7-10,12-13,16-19,25H,2-4,6,11,14-15H2,1H3;4-6,8-9,11-13,16-17,22H,3,7,10,14-15H2,1-2H3;1-12,15-16,18H,13-14,17,19H2/t29-,34-,43?;25?,30-;22-,28-;28-,29-/m0000/s1.

What are the key properties of [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[6-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone?

[(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[6-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone has a molecular weight of 2332.61 g/mol, XLogP of 21.39, 26 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[6-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone is sourced from PubChem (CID 159359604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).