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

C31H27F2N3O3S — CID 163905103

IUPAC[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
SMILESCc1ccnc(C(=O)[C@]23Cc4ncn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ccc(C)c(F)c2)C3)c1
InChIInChI=1S/C31H27F2N3O3S/c1-19-11-12-34-27(13-19)30(37)31-16-25(40(38,39)24-9-3-20(2)26(33)15-24)10-4-21(31)14-29-28(17-31)35-18-36(29)23-7-5-22(32)6-8-23/h3,5-9,11-15,18,25H,4,10,16-17H2,1-2H3/t25-,31+/m0/s1
InChIKeyAKUDQFSPSJQJKE-VVFBEHOQSA-N
MW559.64 g/mol
LogP6.00
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]-(4-methyl-2-pyridinyl)methanone

[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone (PubChem CID 163905103) has the molecular formula C31H27F2N3O3S and a molecular weight of 559.64 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]-(4-methyl-2-pyridinyl)methanone.

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]-(4-methyl-2-pyridinyl)methanone
PubChem CID163905103
Molecular FormulaC31H27F2N3O3S
Molecular Weight559.64 g/mol
Exact Mass559.17
IUPAC Name[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
SMILESCc1ccnc(C(=O)[C@]23Cc4ncn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ccc(C)c(F)c2)C3)c1
InChIInChI=1S/C31H27F2N3O3S/c1-19-11-12-34-27(13-19)30(37)31-16-25(40(38,39)24-9-3-20(2)26(33)15-24)10-4-21(31)14-29-28(17-31)35-18-36(29)23-7-5-22(32)6-8-23/h3,5-9,11-15,18,25H,4,10,16-17H2,1-2H3/t25-,31+/m0/s1
InChIKeyAKUDQFSPSJQJKE-VVFBEHOQSA-N
XLogP6.00
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 56.00
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]-(4-methyl-2-pyridinyl)methanone 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]-(4-methyl-2-pyridinyl)methanone?
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]-(4-methyl-2-pyridinyl)methanone (CID 163905103) is [(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone.
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]-(4-methyl-2-pyridinyl)methanone?
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]-(4-methyl-2-pyridinyl)methanone is Cc1ccnc(C(=O)[C@]23Cc4ncn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ccc(C)c(F)c2)C3)c1.
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]-(4-methyl-2-pyridinyl)methanone?
The InChIKey is AKUDQFSPSJQJKE-VVFBEHOQSA-N. The full InChI is InChI=1S/C31H27F2N3O3S/c1-19-11-12-34-27(13-19)30(37)31-16-25(40(38,39)24-9-3-20(2)26(33)15-24)10-4-21(31)14-29-28(17-31)35-18-36(29)23-7-5-22(32)6-8-23/h3,5-9,11-15,18,25H,4,10,16-17H2,1-2H3/t25-,31+/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]-(4-methyl-2-pyridinyl)methanone?
[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone has a molecular weight of 559.64 g/mol, XLogP of 6.00, 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]-(4-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 163905103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).