[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone

C30H25F2N3O3S — CID 163658362

IUPAC[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone
SMILESCc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cc1F
InChIInChI=1S/C30H25F2N3O3S/c1-19-5-11-23(15-25(19)32)39(37,38)24-12-6-20-14-28-27(34-18-35(28)22-9-7-21(31)8-10-22)17-30(20,16-24)29(36)26-4-2-3-13-33-26/h2-5,7-11,13-15,18,24H,6,12,16-17H2,1H3/t24-,30+/m0/s1
InChIKeyZICIICRQJPUMBC-QABMSTFYSA-N
MW545.61 g/mol
LogP5.69
Rot. Bonds5

About [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone

[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone (PubChem CID 163658362) has the molecular formula C30H25F2N3O3S and a molecular weight of 545.61 g/mol. Its IUPAC name is [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone
PubChem CID163658362
Molecular FormulaC30H25F2N3O3S
Molecular Weight545.61 g/mol
Exact Mass545.16
IUPAC Name[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone
SMILESCc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cc1F
InChIInChI=1S/C30H25F2N3O3S/c1-19-5-11-23(15-25(19)32)39(37,38)24-12-6-20-14-28-27(34-18-35(28)22-9-7-21(31)8-10-22)17-30(20,16-24)29(36)26-4-2-3-13-33-26/h2-5,7-11,13-15,18,24H,6,12,16-17H2,1H3/t24-,30+/m0/s1
InChIKeyZICIICRQJPUMBC-QABMSTFYSA-N
XLogP5.69
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone (CID 163658362) is [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone is Cc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cc1F.
What is the InChIKey of [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone?
The InChIKey is ZICIICRQJPUMBC-QABMSTFYSA-N. The full InChI is InChI=1S/C30H25F2N3O3S/c1-19-5-11-23(15-25(19)32)39(37,38)24-12-6-20-14-28-27(34-18-35(28)22-9-7-21(31)8-10-22)17-30(20,16-24)29(36)26-4-2-3-13-33-26/h2-5,7-11,13-15,18,24H,6,12,16-17H2,1H3/t24-,30+/m0/s1.
What are the key properties of [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone?
[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 545.61 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 163658362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).