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

C30H28F4N8O2S — CID 163509195

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

[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 163509195) has the molecular formula C30H28F4N8O2S and a molecular weight of 640.67 g/mol. Its IUPAC name is [(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 163509195
• Molecular Formula: C30H28F4N8O2S
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.20
• IUPAC Name: [(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: C=S(=O)(c1ncn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)nc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
• InChI: InChI=1S/C30H28F4N8O2S/c1-40-17-37-28(39-40)45(2,44)42(21-5-6-21)22-4-3-19-12-25-18(15-38-41(25)23-7-8-26(31)36-16-23)13-29(19,14-22)27(43)24-11-20(9-10-35-24)30(32,33)34/h7-12,15-17,21-22H,2-6,13-14H2,1H3/t22-,29-,45?/m0/s1
• InChIKey: DBMSGEPDRIGIBU-NNNQFUKASA-N
• XLogP: 4.46
• TPSA: 111.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 163509195) is [(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

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

The canonical SMILES for [(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is C=S(=O)(c1ncn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)nc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.

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

The InChIKey is DBMSGEPDRIGIBU-NNNQFUKASA-N. The full InChI is InChI=1S/C30H28F4N8O2S/c1-40-17-37-28(39-40)45(2,44)42(21-5-6-21)22-4-3-19-12-25-18(15-38-41(25)23-7-8-26(31)36-16-23)13-29(19,14-22)27(43)24-11-20(9-10-35-24)30(32,33)34/h7-12,15-17,21-22H,2-6,13-14H2,1H3/t22-,29-,45?/m0/s1.

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

[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 640.67 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 163509195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).