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

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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).