[(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

C30H31FN6O2S — CID 158615130

About [(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-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone (PubChem CID 158615130) has the molecular formula C30H31FN6O2S and a molecular weight of 558.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 158615130
• Molecular Formula: C30H31FN6O2S
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.22
• IUPAC Name: [(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
• SMILES: 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/C30H31FN6O2S/c1-20-11-12-32-27(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/h6-7,9-14,17-19,25H,4-5,8,15-16H2,1-3H3/t25-,30-,40?/m0/s1
• InChIKey: JZSNYXXSBIKLIV-DIUJWCHTSA-N
• XLogP: 4.43
• TPSA: 85.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.43
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)-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?

The IUPAC name of [(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 (CID 158615130) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is 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)-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?

The InChIKey is JZSNYXXSBIKLIV-DIUJWCHTSA-N. The full InChI is InChI=1S/C30H31FN6O2S/c1-20-11-12-32-27(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/h6-7,9-14,17-19,25H,4-5,8,15-16H2,1-3H3/t25-,30-,40?/m0/s1.

What are the key properties of [(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-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone has a molecular weight of 558.68 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 158615130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).