[(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-methyl-2-pyridinyl)methanone

C33H33F3N6O2S — CID 160510831

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-methyl-2-pyridinyl)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-methyl-2-pyridinyl)methanone (PubChem CID 160510831) has the molecular formula C33H33F3N6O2S and a molecular weight of 634.73 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-methyl-2-pyridinyl)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-methyl-2-pyridinyl)methanone
• PubChem CID: 160510831
• Molecular Formula: C33H33F3N6O2S
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.23
• 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-methyl-2-pyridinyl)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(C)ccn2)C1
• InChI: InChI=1S/C33H33F3N6O2S/c1-21-10-11-37-29(12-21)31(43)32-14-22-18-39-41(25-8-5-24(34)6-9-25)30(22)13-23(32)4-7-26(15-32)42(27-16-33(35,36)17-27)45(3,44)28-19-38-40(2)20-28/h5-6,8-13,18-20,26-27H,3-4,7,14-17H2,1-2H3/t26-,32-,45?/m0/s1
• InChIKey: HTNOJUFMQRKKRG-GDAJDRMGSA-N
• XLogP: 5.60
• TPSA: 85.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methyl-2-pyridinyl)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-methyl-2-pyridinyl)methanone (CID 160510831) 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-methyl-2-pyridinyl)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-methyl-2-pyridinyl)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-methyl-2-pyridinyl)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(C)ccn2)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-methyl-2-pyridinyl)methanone?

The InChIKey is HTNOJUFMQRKKRG-GDAJDRMGSA-N. The full InChI is InChI=1S/C33H33F3N6O2S/c1-21-10-11-37-29(12-21)31(43)32-14-22-18-39-41(25-8-5-24(34)6-9-25)30(22)13-23(32)4-7-26(15-32)42(27-16-33(35,36)17-27)45(3,44)28-19-38-40(2)20-28/h5-6,8-13,18-20,26-27H,3-4,7,14-17H2,1-2H3/t26-,32-,45?/m0/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-methyl-2-pyridinyl)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-methyl-2-pyridinyl)methanone has a molecular weight of 634.73 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 160510831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).