(4aS,6S)-N,1-bis(4-fluorophenyl)-N-methyl-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-sulfonamide;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone

C127H124F8N22O9S4 — CID 160861815

About (4aS,6S)-N,1-bis(4-fluorophenyl)-N-methyl-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-sulfonamide;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone

(4aS,6S)-N,1-bis(4-fluorophenyl)-N-methyl-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-sulfonamide;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone (PubChem CID 160861815) has the molecular formula C127H124F8N22O9S4 and a molecular weight of 2382.79 g/mol. Its IUPAC name is (4aS,6S)-N,1-bis(4-fluorophenyl)-N-methyl-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-sulfonamide;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: (4aS,6S)-N,1-bis(4-fluorophenyl)-N-methyl-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-sulfonamide;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone
• PubChem CID: 160861815
• Molecular Formula: C127H124F8N22O9S4
• Molecular Weight: 2382.79 g/mol
• Exact Mass: 2380.87
• IUPAC Name: (4aS,6S)-N,1-bis(4-fluorophenyl)-N-methyl-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-sulfonamide;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone
• SMILES: C=S(=O)(c1ccn(C)n1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C3CC3)cn2)C1.C=S(=O)(c1ccn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.C=S(=O)(c1cnn(C)c1)N(CC)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C3CC3)cn2)C1.CN(c1ccc(F)cc1)S(=O)(=O)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1
• InChI: InChI=1S/C33H35FN6O2S.C32H30F4N6O2S.C32H33FN6O2S.C30H26F2N4O3S/c1-4-39(43(3,42)29-20-36-38(2)21-29)28-11-8-25-15-31-24(19-37-40(31)27-12-9-26(34)10-13-27)16-33(25,17-28)32(41)30-14-7-23(18-35-30)22-5-6-22;1-40-14-12-29(39-40)45(2,44)42(25-9-10-25)26-6-3-21-16-28-20(19-38-41(28)24-7-4-23(33)5-8-24)17-31(21,18-26)30(43)27-15-22(11-13-37-27)32(34,35)36;1-37-15-14-30(36-37)42(3,41)38(2)27-10-7-24-16-29-23(20-35-39(29)26-11-8-25(33)9-12-26)17-32(24,18-27)31(40)28-13-6-22(19-34-28)21-4-5-21;1-35(24-10-6-22(31)7-11-24)40(38,39)26-14-5-21-16-28-20(19-34-36(28)25-12-8-23(32)9-13-25)17-30(21,18-26)29(37)27-4-2-3-15-33-27/h7,9-10,12-15,18-22,28H,3-6,8,11,16-17H2,1-2H3;4-5,7-8,11-16,19,25-26H,2-3,6,9-10,17-18H2,1H3;6,8-9,11-16,19-21,27H,3-5,7,10,17-18H2,1-2H3;2-4,6-13,15-16,19,26H,5,14,17-18H2,1H3/t28-,33-,43?;26-,31-,45?;27-,32-,42?;26-,30-/m0000/s1
• InChIKey: SKOYTARTYYYPLB-GJDMUDBCSA-N
• XLogP: 21.44
• TPSA: 342.89 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2382.79
LogP ≤ 5	21.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,6S)-N,1-bis(4-fluorophenyl)-N-methyl-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-sulfonamide;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone?

The IUPAC name of (4aS,6S)-N,1-bis(4-fluorophenyl)-N-methyl-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-sulfonamide;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone (CID 160861815) is (4aS,6S)-N,1-bis(4-fluorophenyl)-N-methyl-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-sulfonamide;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone.

What is the SMILES notation for (4aS,6S)-N,1-bis(4-fluorophenyl)-N-methyl-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-sulfonamide;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone?

The canonical SMILES for (4aS,6S)-N,1-bis(4-fluorophenyl)-N-methyl-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-sulfonamide;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone is C=S(=O)(c1ccn(C)n1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C3CC3)cn2)C1.C=S(=O)(c1ccn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.C=S(=O)(c1cnn(C)c1)N(CC)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C3CC3)cn2)C1.CN(c1ccc(F)cc1)S(=O)(=O)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1.

What is the InChIKey of (4aS,6S)-N,1-bis(4-fluorophenyl)-N-methyl-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-sulfonamide;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone?

The InChIKey is SKOYTARTYYYPLB-GJDMUDBCSA-N. The full InChI is InChI=1S/C33H35FN6O2S.C32H30F4N6O2S.C32H33FN6O2S.C30H26F2N4O3S/c1-4-39(43(3,42)29-20-36-38(2)21-29)28-11-8-25-15-31-24(19-37-40(31)27-12-9-26(34)10-13-27)16-33(25,17-28)32(41)30-14-7-23(18-35-30)22-5-6-22;1-40-14-12-29(39-40)45(2,44)42(25-9-10-25)26-6-3-21-16-28-20(19-38-41(28)24-7-4-23(33)5-8-24)17-31(21,18-26)30(43)27-15-22(11-13-37-27)32(34,35)36;1-37-15-14-30(36-37)42(3,41)38(2)27-10-7-24-16-29-23(20-35-39(29)26-11-8-25(33)9-12-26)17-32(24,18-27)31(40)28-13-6-22(19-34-28)21-4-5-21;1-35(24-10-6-22(31)7-11-24)40(38,39)26-14-5-21-16-28-20(19-34-36(28)25-12-8-23(32)9-13-25)17-30(21,18-26)29(37)27-4-2-3-15-33-27/h7,9-10,12-15,18-22,28H,3-6,8,11,16-17H2,1-2H3;4-5,7-8,11-16,19,25-26H,2-3,6,9-10,17-18H2,1H3;6,8-9,11-16,19-21,27H,3-5,7,10,17-18H2,1-2H3;2-4,6-13,15-16,19,26H,5,14,17-18H2,1H3/t28-,33-,43?;26-,31-,45?;27-,32-,42?;26-,30-/m0000/s1.

What are the key properties of (4aS,6S)-N,1-bis(4-fluorophenyl)-N-methyl-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-sulfonamide;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone?

(4aS,6S)-N,1-bis(4-fluorophenyl)-N-methyl-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-sulfonamide;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone has a molecular weight of 2382.79 g/mol, XLogP of 21.44, 28 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6S)-N,1-bis(4-fluorophenyl)-N-methyl-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-sulfonamide;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone is sourced from PubChem (CID 160861815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).