[(4aS,6S)-6-[[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone

C123H116Cl2F4N18O8S4 — CID 159375852

About [(4aS,6S)-6-[[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone

[(4aS,6S)-6-[[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone (PubChem CID 159375852) has the molecular formula C123H116Cl2F4N18O8S4 and a molecular weight of 2249.56 g/mol. Its IUPAC name is [(4aS,6S)-6-[[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-[[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone
• PubChem CID: 159375852
• Molecular Formula: C123H116Cl2F4N18O8S4
• Molecular Weight: 2249.56 g/mol
• Exact Mass: 2246.74
• IUPAC Name: [(4aS,6S)-6-[[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone
• SMILES: C=S(=O)(c1ccc(Cl)cc1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1.C=S(=O)(c1cccc(Cl)c1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1.C=S(=O)(c1ccccc1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1.C=S(=O)(c1cnn(C)c1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C)ccn2)C1
• InChI: InChI=1S/2C31H28ClFN4O2S.C31H29FN4O2S.C30H31FN6O2S/c1-36(40(2,39)27-7-5-6-23(32)17-27)26-12-9-22-16-29-21(20-35-37(29)25-13-10-24(33)11-14-25)18-31(22,19-26)30(38)28-8-3-4-15-34-28;1-36(40(2,39)27-14-7-23(32)8-15-27)26-11-6-22-17-29-21(20-35-37(29)25-12-9-24(33)10-13-25)18-31(22,19-26)30(38)28-5-3-4-16-34-28;1-35(39(2,38)27-8-4-3-5-9-27)26-14-11-23-18-29-22(21-34-36(29)25-15-12-24(32)13-16-25)19-31(23,20-26)30(37)28-10-6-7-17-33-28;1-20-11-12-32-27(13-20)29(38)30-15-21-17-34-37(24-9-6-23(31)7-10-24)28(21)14-22(30)5-8-25(16-30)36(3)40(4,39)26-18-33-35(2)19-26/h3-8,10-11,13-17,20,26H,2,9,12,18-19H2,1H3;3-5,7-10,12-17,20,26H,2,6,11,18-19H2,1H3;3-10,12-13,15-18,21,26H,2,11,14,19-20H2,1H3;6-7,9-14,17-19,25H,4-5,8,15-16H2,1-3H3/t2*26-,31-,40?;26-,31-,39?;25-,30-,40?/m0000/s1
• InChIKey: LKHPRCKJXRDYOS-XUYXFUOMSA-N
• XLogP: 21.91
• TPSA: 290.18 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2249.56
LogP ≤ 5	21.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4aS,6S)-6-[[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone (CID 159375852) is [(4aS,6S)-6-[[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone.

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

The canonical SMILES for [(4aS,6S)-6-[[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone is C=S(=O)(c1ccc(Cl)cc1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1.C=S(=O)(c1cccc(Cl)c1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1.C=S(=O)(c1ccccc1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1.C=S(=O)(c1cnn(C)c1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C)ccn2)C1.

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

The InChIKey is LKHPRCKJXRDYOS-XUYXFUOMSA-N. The full InChI is InChI=1S/2C31H28ClFN4O2S.C31H29FN4O2S.C30H31FN6O2S/c1-36(40(2,39)27-7-5-6-23(32)17-27)26-12-9-22-16-29-21(20-35-37(29)25-13-10-24(33)11-14-25)18-31(22,19-26)30(38)28-8-3-4-15-34-28;1-36(40(2,39)27-14-7-23(32)8-15-27)26-11-6-22-17-29-21(20-35-37(29)25-12-9-24(33)10-13-25)18-31(22,19-26)30(38)28-5-3-4-16-34-28;1-35(39(2,38)27-8-4-3-5-9-27)26-14-11-23-18-29-22(21-34-36(29)25-15-12-24(32)13-16-25)19-31(23,20-26)30(37)28-10-6-7-17-33-28;1-20-11-12-32-27(13-20)29(38)30-15-21-17-34-37(24-9-6-23(31)7-10-24)28(21)14-22(30)5-8-25(16-30)36(3)40(4,39)26-18-33-35(2)19-26/h3-8,10-11,13-17,20,26H,2,9,12,18-19H2,1H3;3-5,7-10,12-17,20,26H,2,6,11,18-19H2,1H3;3-10,12-13,15-18,21,26H,2,11,14,19-20H2,1H3;6-7,9-14,17-19,25H,4-5,8,15-16H2,1-3H3/t2*26-,31-,40?;26-,31-,39?;25-,30-,40?/m0000/s1.

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

[(4aS,6S)-6-[[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 2249.56 g/mol, XLogP of 21.91, 24 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 159375852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).