[(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(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]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone

C116H113F5N24O9S8 — CID 159623105

About [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(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]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone

[(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(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]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 159623105) has the molecular formula C116H113F5N24O9S8 and a molecular weight of 2338.86 g/mol. Its IUPAC name is [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(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]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(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]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone
• PubChem CID: 159623105
• Molecular Formula: C116H113F5N24O9S8
• Molecular Weight: 2338.86 g/mol
• Exact Mass: 2336.68
• IUPAC Name: [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(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]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone
• SMILES: C=S(=O)(c1ccc(F)cc1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2nccs2)C1.C=S(=O)(c1ccn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C3CC3)s2)C1.C=S(=O)(c1cnn(C)n1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2nccs2)C1.CN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2nccs2)C1)S(=O)(=O)c1cnn(C2CC2)n1
• InChI: InChI=1S/C32H33FN6O2S2.C31H28F2N4O2S2.C27H26FN7O3S2.C26H26FN7O2S2/c1-37-14-13-29(36-37)43(2,41)39(25-11-12-25)26-8-5-22-15-27-21(18-35-38(27)24-9-6-23(33)7-10-24)16-32(22,17-26)30(40)31-34-19-28(42-31)20-3-4-20;1-41(39,27-12-5-23(33)6-13-27)37(25-10-11-25)26-7-2-21-16-28-20(19-35-36(28)24-8-3-22(32)4-9-24)17-31(21,18-26)29(38)30-34-14-15-40-30;1-33(40(37,38)24-16-31-35(32-24)21-8-9-21)22-5-2-18-12-23-17(15-30-34(23)20-6-3-19(28)4-7-20)13-27(18,14-22)25(36)26-29-10-11-39-26;1-32(38(3,36)23-16-29-33(2)31-23)21-7-4-18-12-22-17(15-30-34(22)20-8-5-19(27)6-9-20)13-26(18,14-21)24(35)25-28-10-11-37-25/h6-7,9-10,13-15,18-20,25-26H,2-5,8,11-12,16-17H2,1H3;3-6,8-9,12-16,19,25-26H,1-2,7,10-11,17-18H2;3-4,6-7,10-12,15-16,21-22H,2,5,8-9,13-14H2,1H3;5-6,8-12,15-16,21H,3-4,7,13-14H2,1-2H3/t26-,32-,43?;26-,31-,41?;22-,27-;21-,26-,38?/m0000/s1
• InChIKey: MODJTIIOCRROLI-LEAGCBOSSA-N
• XLogP: 19.37
• TPSA: 368.67 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2338.86
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(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]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone?

The IUPAC name of [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(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]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone (CID 159623105) is [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(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]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone.

What is the SMILES notation for [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(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]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone?

The canonical SMILES for [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(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]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone is C=S(=O)(c1ccc(F)cc1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2nccs2)C1.C=S(=O)(c1ccn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C3CC3)s2)C1.C=S(=O)(c1cnn(C)n1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2nccs2)C1.CN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2nccs2)C1)S(=O)(=O)c1cnn(C2CC2)n1.

What is the InChIKey of [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(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]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone?

The InChIKey is MODJTIIOCRROLI-LEAGCBOSSA-N. The full InChI is InChI=1S/C32H33FN6O2S2.C31H28F2N4O2S2.C27H26FN7O3S2.C26H26FN7O2S2/c1-37-14-13-29(36-37)43(2,41)39(25-11-12-25)26-8-5-22-15-27-21(18-35-38(27)24-9-6-23(33)7-10-24)16-32(22,17-26)30(40)31-34-19-28(42-31)20-3-4-20;1-41(39,27-12-5-23(33)6-13-27)37(25-10-11-25)26-7-2-21-16-28-20(19-35-36(28)24-8-3-22(32)4-9-24)17-31(21,18-26)29(38)30-34-14-15-40-30;1-33(40(37,38)24-16-31-35(32-24)21-8-9-21)22-5-2-18-12-23-17(15-30-34(23)20-6-3-19(28)4-7-20)13-27(18,14-22)25(36)26-29-10-11-39-26;1-32(38(3,36)23-16-29-33(2)31-23)21-7-4-18-12-22-17(15-30-34(22)20-8-5-19(27)6-9-20)13-26(18,14-21)24(35)25-28-10-11-37-25/h6-7,9-10,13-15,18-20,25-26H,2-5,8,11-12,16-17H2,1H3;3-6,8-9,12-16,19,25-26H,1-2,7,10-11,17-18H2;3-4,6-7,10-12,15-16,21-22H,2,5,8-9,13-14H2,1H3;5-6,8-12,15-16,21H,3-4,7,13-14H2,1-2H3/t26-,32-,43?;26-,31-,41?;22-,27-;21-,26-,38?/m0000/s1.

What are the key properties of [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(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]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone?

[(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(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]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 2338.86 g/mol, XLogP of 19.37, 28 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(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]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 159623105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).