5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide

C23H18F2N2O2S — CID 87165259

IUPAC5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCc1cc(C)cc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cc(F)cc(F)c3)c2)c1
InChIInChI=1S/C23H18F2N2O2S/c1-15-6-16(2)8-22(7-15)30(3,29)27-23(28)19-9-18(13-26-14-19)5-4-17-10-20(24)12-21(25)11-17/h6-14H,1-3H3
InChIKeyFAWSOTRPLKNDSS-UHFFFAOYSA-N
MW424.47 g/mol
LogP4.67
Rot. Bonds2

About 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide

5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (PubChem CID 87165259) has the molecular formula C23H18F2N2O2S and a molecular weight of 424.47 g/mol. Its IUPAC name is 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
PubChem CID87165259
Molecular FormulaC23H18F2N2O2S
Molecular Weight424.47 g/mol
Exact Mass424.11
IUPAC Name5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCc1cc(C)cc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cc(F)cc(F)c3)c2)c1
InChIInChI=1S/C23H18F2N2O2S/c1-15-6-16(2)8-22(7-15)30(3,29)27-23(28)19-9-18(13-26-14-19)5-4-17-10-20(24)12-21(25)11-17/h6-14H,1-3H3
InChIKeyFAWSOTRPLKNDSS-UHFFFAOYSA-N
XLogP4.67
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide 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

N-[methyl(oxo)phenyl-lambda6-sulfanylidene]-5-(phenylethynyl)nicotinamide
CID 2822405
(S)-5-[(2-fluorophenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24952433
(S)-5-({4-[(2,6-difluorobenzoyl)amino]phenyl}ethynyl)-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24952782
(S)-5-({4-[(4-fluorobenzoyl)amino]phenyl}ethynyl)-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24952783
6-(4-Fluorophenyl)-5-[4-(methylsulfonyl)phenyl]pyridine-3-carboxamide
CID 53898074
5-[2-[4-[(2,6-difluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-lambda6-sulfanylidene)pyridine-3-carboxamide
CID 57657834
5-[2-(2-fluorophenyl)ethynyl]-N-(methyl-oxo-phenyl-lambda6-sulfanylidene)pyridine-3-carboxamide
CID 57657872
5-[2-[4-[(4-fluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-lambda6-sulfanylidene)pyridine-3-carboxamide
CID 57657921
[5-[(2,4-Difluorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58210648
[5-[(2,4-Difluorophenyl)sulfonylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211190
[5-[(4-Fluoro-3-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211533
[5-[(2-Fluorophenyl)sulfonylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211605

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (CID 87165259) is 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is Cc1cc(C)cc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cc(F)cc(F)c3)c2)c1.
What is the InChIKey of 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The InChIKey is FAWSOTRPLKNDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O2S/c1-15-6-16(2)8-22(7-15)30(3,29)27-23(28)19-9-18(13-26-14-19)5-4-17-10-20(24)12-21(25)11-17/h6-14H,1-3H3.
What are the key properties of 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide has a molecular weight of 424.47 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3,5-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is sourced from PubChem (CID 87165259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).