[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone

C89H80ClF13N18O8S4 — CID 157484176

About [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone

[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone (PubChem CID 157484176) has the molecular formula C89H80ClF13N18O8S4 and a molecular weight of 1940.43 g/mol. Its IUPAC name is [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
• PubChem CID: 157484176
• Molecular Formula: C89H80ClF13N18O8S4
• Molecular Weight: 1940.43 g/mol
• Exact Mass: 1938.48
• IUPAC Name: [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
• SMILES: C=S(=O)(c1ccn(C)n1)N(C1CC(C)(O)C1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(Cl)ccn2)C1.C=S(=O)(c1cn(C)nn1)N(CC(F)(F)F)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.Cn1ccc(S(=O)(=O)[C@@]2(F)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C(F)(F)F)cn3)C2)n1
• InChI: InChI=1S/C33H34ClFN6O3S.C28H24F7N7O2S2.C28H22F5N5O3S/c1-32(43)17-27(18-32)41(45(3,44)30-11-13-39(2)38-30)26-7-4-22-14-29-21(20-37-40(29)25-8-5-24(35)6-9-25)16-33(22,19-26)31(42)28-15-23(34)10-12-36-28;1-40-14-23(38-39-40)46(2,44)41(15-27(30,31)32)20-6-3-17-9-21-16(12-37-42(21)19-7-4-18(29)5-8-19)10-26(17,11-20)24(43)25-36-13-22(45-25)28(33,34)35;1-37-11-9-24(36-37)42(40,41)27(30)10-8-18-12-23-17(14-35-38(23)21-5-3-20(29)4-6-21)13-26(18,16-27)25(39)22-7-2-19(15-34-22)28(31,32)33/h5-6,8-15,20,26-27,43H,3-4,7,16-19H2,1-2H3;4-5,7-9,12-14,20H,2-3,6,10-11,15H2,1H3;2-7,9,11-12,14-15H,8,10,13,16H2,1H3/t26-,27?,32?,33-,45?;20-,26-,46?;26-,27-/m000/s1
• InChIKey: BWMXTZSWROKOIX-AFDIALQTSA-N
• XLogP: 15.88
• TPSA: 304.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1940.43
LogP ≤ 5	15.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?

The IUPAC name of [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone (CID 157484176) is [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone.

What is the SMILES notation for [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?

The canonical SMILES for [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone is C=S(=O)(c1ccn(C)n1)N(C1CC(C)(O)C1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(Cl)ccn2)C1.C=S(=O)(c1cn(C)nn1)N(CC(F)(F)F)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.Cn1ccc(S(=O)(=O)[C@@]2(F)CCC3=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-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?

The InChIKey is BWMXTZSWROKOIX-AFDIALQTSA-N. The full InChI is InChI=1S/C33H34ClFN6O3S.C28H24F7N7O2S2.C28H22F5N5O3S/c1-32(43)17-27(18-32)41(45(3,44)30-11-13-39(2)38-30)26-7-4-22-14-29-21(20-37-40(29)25-8-5-24(35)6-9-25)16-33(22,19-26)31(42)28-15-23(34)10-12-36-28;1-40-14-23(38-39-40)46(2,44)41(15-27(30,31)32)20-6-3-17-9-21-16(12-37-42(21)19-7-4-18(29)5-8-19)10-26(17,11-20)24(43)25-36-13-22(45-25)28(33,34)35;1-37-11-9-24(36-37)42(40,41)27(30)10-8-18-12-23-17(14-35-38(23)21-5-3-20(29)4-6-21)13-26(18,16-27)25(39)22-7-2-19(15-34-22)28(31,32)33/h5-6,8-15,20,26-27,43H,3-4,7,16-19H2,1-2H3;4-5,7-9,12-14,20H,2-3,6,10-11,15H2,1H3;2-7,9,11-12,14-15H,8,10,13,16H2,1H3/t26-,27?,32?,33-,45?;20-,26-,46?;26-,27-/m000/s1.

What are the key properties of [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?

[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone has a molecular weight of 1940.43 g/mol, XLogP of 15.88, 19 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 157484176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).