[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-1,3-thiazol-2-yl)methanone

C61H59F7N12O4S3 — CID 160904705

About [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-1,3-thiazol-2-yl)methanone

[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-1,3-thiazol-2-yl)methanone (PubChem CID 160904705) has the molecular formula C61H59F7N12O4S3 and a molecular weight of 1253.41 g/mol. Its IUPAC name is [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-1,3-thiazol-2-yl)methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-1,3-thiazol-2-yl)methanone
• PubChem CID: 160904705
• Molecular Formula: C61H59F7N12O4S3
• Molecular Weight: 1253.41 g/mol
• Exact Mass: 1252.38
• IUPAC Name: [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-1,3-thiazol-2-yl)methanone
• SMILES: C=S(=O)(c1cnn(C)c1)N(C1CC(F)(F)C1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.C=S(=O)(c1cnn(C)c1)N(CC(F)F)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C)s2)C1
• InChI: InChI=1S/C32H30F4N6O2S.C29H29F3N6O2S2/c1-40-19-27(18-38-40)45(2,44)42(26-15-32(35,36)16-26)25-6-3-21-11-29-20(17-39-41(29)24-7-4-22(33)5-8-24)13-31(21,14-25)30(43)28-12-23(34)9-10-37-28;1-18-13-33-28(41-18)27(39)29-11-19-14-35-38(22-8-5-21(30)6-9-22)25(19)10-20(29)4-7-23(12-29)37(17-26(31)32)42(3,40)24-15-34-36(2)16-24/h4-5,7-12,17-19,25-26H,2-3,6,13-16H2,1H3;5-6,8-10,13-16,23,26H,3-4,7,11-12,17H2,1-2H3/t25-,31-,45?;23-,29-,42?/m00/s1
• InChIKey: SPZFLYANQGFPGB-NHUICQBHSA-N
• XLogP: 10.56
• TPSA: 171.82 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.41
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-1,3-thiazol-2-yl)methanone (CID 160904705) is [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-1,3-thiazol-2-yl)methanone.

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

The canonical SMILES for [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-1,3-thiazol-2-yl)methanone is C=S(=O)(c1cnn(C)c1)N(C1CC(F)(F)C1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.C=S(=O)(c1cnn(C)c1)N(CC(F)F)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C)s2)C1.

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

The InChIKey is SPZFLYANQGFPGB-NHUICQBHSA-N. The full InChI is InChI=1S/C32H30F4N6O2S.C29H29F3N6O2S2/c1-40-19-27(18-38-40)45(2,44)42(26-15-32(35,36)16-26)25-6-3-21-11-29-20(17-39-41(29)24-7-4-22(33)5-8-24)13-31(21,14-25)30(43)28-12-23(34)9-10-37-28;1-18-13-33-28(41-18)27(39)29-11-19-14-35-38(22-8-5-21(30)6-9-22)25(19)10-20(29)4-7-23(12-29)37(17-26(31)32)42(3,40)24-15-34-36(2)16-24/h4-5,7-12,17-19,25-26H,2-3,6,13-16H2,1H3;5-6,8-10,13-16,23,26H,3-4,7,11-12,17H2,1-2H3/t25-,31-,45?;23-,29-,42?/m00/s1.

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

[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-1,3-thiazol-2-yl)methanone has a molecular weight of 1253.41 g/mol, XLogP of 10.56, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 160904705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).