[(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

C33H34ClFN6O3S — CID 157484178

About [(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-[(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 (PubChem CID 157484178) has the molecular formula C33H34ClFN6O3S and a molecular weight of 649.19 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 157484178
• Molecular Formula: C33H34ClFN6O3S
• Molecular Weight: 649.19 g/mol
• Exact Mass: 648.21
• IUPAC Name: [(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
• 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
• InChI: InChI=1S/C33H34ClFN6O3S/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/h5-6,8-15,20,26-27,43H,3-4,7,16-19H2,1-2H3/t26-,27?,32?,33-,45?/m0/s1
• InChIKey: CMOCKNKJCXRUSE-XPNIINGXSA-N
• XLogP: 5.06
• TPSA: 106.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.19
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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 (CID 157484178) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 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.

What is the InChIKey of [(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?

The InChIKey is CMOCKNKJCXRUSE-XPNIINGXSA-N. The full InChI is InChI=1S/C33H34ClFN6O3S/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/h5-6,8-15,20,26-27,43H,3-4,7,16-19H2,1-2H3/t26-,27?,32?,33-,45?/m0/s1.

What are the key properties of [(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-[(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 has a molecular weight of 649.19 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 157484178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).