3-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-fluoro-1-[1-(6-methylsulfonyl-1H-benzimidazol-2-yl)-2-phenylethyl]-2H-pyridin-6-one

C28H23ClFN7O3S — CID 175058289

IUPAC3-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-fluoro-1-[1-(6-methylsulfonyl-1H-benzimidazol-2-yl)-2-phenylethyl]-2H-pyridin-6-one
SMILESCS(=O)(=O)c1ccc2nc(C(Cc3ccccc3)N3CC(F)(c4cc(Cl)ccc4-n4cnnn4)C=CC3=O)[nH]c2c1
InChIInChI=1S/C28H23ClFN7O3S/c1-41(39,40)20-8-9-22-23(15-20)33-27(32-22)25(13-18-5-3-2-4-6-18)36-16-28(30,12-11-26(36)38)21-14-19(29)7-10-24(21)37-17-31-34-35-37/h2-12,14-15,17,25H,13,16H2,1H3,(H,32,33)
InChIKeyHSBMLGRDSRLMLC-UHFFFAOYSA-N
MW592.06 g/mol
LogP4.14
Rot. Bonds7

About 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-fluoro-1-[1-(6-methylsulfonyl-1H-benzimidazol-2-yl)-2-phenylethyl]-2H-pyridin-6-one

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-fluoro-1-[1-(6-methylsulfonyl-1H-benzimidazol-2-yl)-2-phenylethyl]-2H-pyridin-6-one (PubChem CID 175058289) has the molecular formula C28H23ClFN7O3S and a molecular weight of 592.06 g/mol. Its IUPAC name is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-fluoro-1-[1-(6-methylsulfonyl-1H-benzimidazol-2-yl)-2-phenylethyl]-2H-pyridin-6-one.

Molecular Properties

Compound Name3-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-fluoro-1-[1-(6-methylsulfonyl-1H-benzimidazol-2-yl)-2-phenylethyl]-2H-pyridin-6-one
PubChem CID175058289
Molecular FormulaC28H23ClFN7O3S
Molecular Weight592.06 g/mol
Exact Mass591.13
IUPAC Name3-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-fluoro-1-[1-(6-methylsulfonyl-1H-benzimidazol-2-yl)-2-phenylethyl]-2H-pyridin-6-one
SMILESCS(=O)(=O)c1ccc2nc(C(Cc3ccccc3)N3CC(F)(c4cc(Cl)ccc4-n4cnnn4)C=CC3=O)[nH]c2c1
InChIInChI=1S/C28H23ClFN7O3S/c1-41(39,40)20-8-9-22-23(15-20)33-27(32-22)25(13-18-5-3-2-4-6-18)36-16-28(30,12-11-26(36)38)21-14-19(29)7-10-24(21)37-17-31-34-35-37/h2-12,14-15,17,25H,13,16H2,1H3,(H,32,33)
InChIKeyHSBMLGRDSRLMLC-UHFFFAOYSA-N
XLogP4.14
TPSA126.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.06
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-fluoro-1-[1-(6-methylsulfonyl-1H-benzimidazol-2-yl)-2-phenylethyl]-2H-pyridin-6-one with MolForge

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

Launch Full Analysis

Related Compounds

[2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazol-5-yl]phosphonic acid
CID 148774160
methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate
CID 86301225
2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole
CID 118694131
1-[1-(6-bromo-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one
CID 118871432
1-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-(1-phenylpropan-2-yl)piperazine-2,5-dione
CID 170057070
2-[chloro(phenyl)methyl]-6-methylsulfonyl-1H-benzimidazole
CID 62067934
2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-1,3-benzothiazole-6-carboxylic acid
CID 149439206
2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid
CID 118696762
2-benzyl-6-methylsulfonyl-1H-benzimidazole
CID 62067786
N-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide
CID 1177052
1-(azetidin-1-yl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
CID 145010634
(1S)-1-(6-methylsulfonyl-1H-benzimidazol-2-yl)ethanol
CID 66264432

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-fluoro-1-[1-(6-methylsulfonyl-1H-benzimidazol-2-yl)-2-phenylethyl]-2H-pyridin-6-one?
The IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-fluoro-1-[1-(6-methylsulfonyl-1H-benzimidazol-2-yl)-2-phenylethyl]-2H-pyridin-6-one (CID 175058289) is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-fluoro-1-[1-(6-methylsulfonyl-1H-benzimidazol-2-yl)-2-phenylethyl]-2H-pyridin-6-one.
What is the SMILES notation for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-fluoro-1-[1-(6-methylsulfonyl-1H-benzimidazol-2-yl)-2-phenylethyl]-2H-pyridin-6-one?
The canonical SMILES for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-fluoro-1-[1-(6-methylsulfonyl-1H-benzimidazol-2-yl)-2-phenylethyl]-2H-pyridin-6-one is CS(=O)(=O)c1ccc2nc(C(Cc3ccccc3)N3CC(F)(c4cc(Cl)ccc4-n4cnnn4)C=CC3=O)[nH]c2c1.
What is the InChIKey of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-fluoro-1-[1-(6-methylsulfonyl-1H-benzimidazol-2-yl)-2-phenylethyl]-2H-pyridin-6-one?
The InChIKey is HSBMLGRDSRLMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN7O3S/c1-41(39,40)20-8-9-22-23(15-20)33-27(32-22)25(13-18-5-3-2-4-6-18)36-16-28(30,12-11-26(36)38)21-14-19(29)7-10-24(21)37-17-31-34-35-37/h2-12,14-15,17,25H,13,16H2,1H3,(H,32,33).
What are the key properties of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-fluoro-1-[1-(6-methylsulfonyl-1H-benzimidazol-2-yl)-2-phenylethyl]-2H-pyridin-6-one?
3-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-fluoro-1-[1-(6-methylsulfonyl-1H-benzimidazol-2-yl)-2-phenylethyl]-2H-pyridin-6-one has a molecular weight of 592.06 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-fluoro-1-[1-(6-methylsulfonyl-1H-benzimidazol-2-yl)-2-phenylethyl]-2H-pyridin-6-one is sourced from PubChem (CID 175058289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).