[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone

C33H35FN6O2S — CID 159273112

About [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone

[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone (PubChem CID 159273112) has the molecular formula C33H35FN6O2S and a molecular weight of 598.75 g/mol. Its IUPAC name is [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone
• PubChem CID: 159273112
• Molecular Formula: C33H35FN6O2S
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.25
• IUPAC Name: [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone
• SMILES: C=S(=O)(c1cnn(C)c1)N(CC)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C3CC3)cn2)C1
• InChI: InChI=1S/C33H35FN6O2S/c1-4-39(43(3,42)29-20-36-38(2)21-29)28-11-8-25-15-31-24(19-37-40(31)27-12-9-26(34)10-13-27)16-33(25,17-28)32(41)30-14-7-23(18-35-30)22-5-6-22/h7,9-10,12-15,18-22,28H,3-6,8,11,16-17H2,1-2H3/t28-,33-,43?/m0/s1
• InChIKey: XJIKHWAVJMJLNR-KBAATVPSSA-N
• XLogP: 5.39
• TPSA: 85.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	5.39
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-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone?

The IUPAC name of [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone (CID 159273112) is [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone.

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

The canonical SMILES for [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone is C=S(=O)(c1cnn(C)c1)N(CC)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C3CC3)cn2)C1.

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

The InChIKey is XJIKHWAVJMJLNR-KBAATVPSSA-N. The full InChI is InChI=1S/C33H35FN6O2S/c1-4-39(43(3,42)29-20-36-38(2)21-29)28-11-8-25-15-31-24(19-37-40(31)27-12-9-26(34)10-13-27)16-33(25,17-28)32(41)30-14-7-23(18-35-30)22-5-6-22/h7,9-10,12-15,18-22,28H,3-6,8,11,16-17H2,1-2H3/t28-,33-,43?/m0/s1.

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

[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone has a molecular weight of 598.75 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone is sourced from PubChem (CID 159273112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).