[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-fluoro-2-pyridinyl)methanone

C30H28F4N8O2S — CID 163835434

About [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-fluoro-2-pyridinyl)methanone

[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-fluoro-2-pyridinyl)methanone (PubChem CID 163835434) has the molecular formula C30H28F4N8O2S and a molecular weight of 640.67 g/mol. Its IUPAC name is [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-fluoro-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-fluoro-2-pyridinyl)methanone
• PubChem CID: 163835434
• Molecular Formula: C30H28F4N8O2S
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.20
• IUPAC Name: [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-fluoro-2-pyridinyl)methanone
• SMILES: C=S(=O)(c1ncn(C)n1)N(C1CC(F)(F)C1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)nc3)C[C@]2(C(=O)c2cc(F)ccn2)C1
• InChI: InChI=1S/C30H28F4N8O2S/c1-40-17-37-28(39-40)45(2,44)42(23-13-30(33,34)14-23)21-4-3-19-9-25-18(15-38-41(25)22-5-6-26(32)36-16-22)11-29(19,12-21)27(43)24-10-20(31)7-8-35-24/h5-10,15-17,21,23H,2-4,11-14H2,1H3/t21-,29-,45?/m0/s1
• InChIKey: RERKPSCFKKWIRA-FFEGDZABSA-N
• XLogP: 4.22
• 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	4.22
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-[(3,3-difluorocyclobutyl)-[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-fluoro-2-pyridinyl)methanone?

The IUPAC name of [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-fluoro-2-pyridinyl)methanone (CID 163835434) is [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-fluoro-2-pyridinyl)methanone.

What is the SMILES notation for [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-fluoro-2-pyridinyl)methanone?

The canonical SMILES for [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-fluoro-2-pyridinyl)methanone is C=S(=O)(c1ncn(C)n1)N(C1CC(F)(F)C1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)nc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.

What is the InChIKey of [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-fluoro-2-pyridinyl)methanone?

The InChIKey is RERKPSCFKKWIRA-FFEGDZABSA-N. The full InChI is InChI=1S/C30H28F4N8O2S/c1-40-17-37-28(39-40)45(2,44)42(23-13-30(33,34)14-23)21-4-3-19-9-25-18(15-38-41(25)22-5-6-26(32)36-16-22)11-29(19,12-21)27(43)24-10-20(31)7-8-35-24/h5-10,15-17,21,23H,2-4,11-14H2,1H3/t21-,29-,45?/m0/s1.

What are the key properties of [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-fluoro-2-pyridinyl)methanone?

[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-fluoro-2-pyridinyl)methanone has a molecular weight of 640.67 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 163835434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).