[(4aS,6S)-6-[ethyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone

C29H29ClFN7O2S — CID 160984673

About [(4aS,6S)-6-[ethyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone

[(4aS,6S)-6-[ethyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone (PubChem CID 160984673) has the molecular formula C29H29ClFN7O2S and a molecular weight of 594.12 g/mol. Its IUPAC name is [(4aS,6S)-6-[ethyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-[ethyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone
• PubChem CID: 160984673
• Molecular Formula: C29H29ClFN7O2S
• Molecular Weight: 594.12 g/mol
• Exact Mass: 593.18
• IUPAC Name: [(4aS,6S)-6-[ethyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone
• SMILES: C=S(=O)(c1ncn(C)n1)N(CC)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(Cl)ccn2)C1
• InChI: InChI=1S/C29H29ClFN7O2S/c1-4-37(41(3,40)28-33-18-36(2)35-28)24-8-5-20-13-26-19(17-34-38(26)23-9-6-22(31)7-10-23)15-29(20,16-24)27(39)25-14-21(30)11-12-32-25/h6-7,9-14,17-18,24H,3-5,8,15-16H2,1-2H3/t24-,29-,41?/m0/s1
• InChIKey: XUZXYPFNIJQGAT-JLNHYVPZSA-N
• XLogP: 4.56
• TPSA: 98.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.12
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
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)-6-[ethyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone?

The IUPAC name of [(4aS,6S)-6-[ethyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone (CID 160984673) is [(4aS,6S)-6-[ethyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone.

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

The canonical SMILES for [(4aS,6S)-6-[ethyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone is C=S(=O)(c1ncn(C)n1)N(CC)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(Cl)ccn2)C1.

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

The InChIKey is XUZXYPFNIJQGAT-JLNHYVPZSA-N. The full InChI is InChI=1S/C29H29ClFN7O2S/c1-4-37(41(3,40)28-33-18-36(2)35-28)24-8-5-20-13-26-19(17-34-38(26)23-9-6-22(31)7-10-23)15-29(20,16-24)27(39)25-14-21(30)11-12-32-25/h6-7,9-14,17-18,24H,3-5,8,15-16H2,1-2H3/t24-,29-,41?/m0/s1.

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

[(4aS,6S)-6-[ethyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone has a molecular weight of 594.12 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[ethyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone is sourced from PubChem (CID 160984673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).