5-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide

C29H21FN2O3S — CID 58486624

IUPAC5-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
SMILESCS(=O)(=NC(=O)c1cncc(C#Cc2ccc(CC(=O)c3ccc(F)cc3)cc2)c1)c1ccccc1
InChIInChI=1S/C29H21FN2O3S/c1-36(35,27-5-3-2-4-6-27)32-29(34)25-17-23(19-31-20-25)12-9-21-7-10-22(11-8-21)18-28(33)24-13-15-26(30)16-14-24/h2-8,10-11,13-17,19-20H,18H2,1H3
InChIKeyIPBKESKSXVDUBW-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.34
Rot. Bonds5

About 5-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide

5-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (PubChem CID 58486624) has the molecular formula C29H21FN2O3S and a molecular weight of 496.56 g/mol. Its IUPAC name is 5-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
PubChem CID58486624
Molecular FormulaC29H21FN2O3S
Molecular Weight496.56 g/mol
Exact Mass496.13
IUPAC Name5-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
SMILESCS(=O)(=NC(=O)c1cncc(C#Cc2ccc(CC(=O)c3ccc(F)cc3)cc2)c1)c1ccccc1
InChIInChI=1S/C29H21FN2O3S/c1-36(35,27-5-3-2-4-6-27)32-29(34)25-17-23(19-31-20-25)12-9-21-7-10-22(11-8-21)18-28(33)24-13-15-26(30)16-14-24/h2-8,10-11,13-17,19-20H,18H2,1H3
InChIKeyIPBKESKSXVDUBW-UHFFFAOYSA-N
XLogP5.34
TPSA76.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-N-methylpyridine-3-carboxamide
CID 118218922
N-[methyl(oxo)phenyl-lambda6-sulfanylidene]-5-(phenylethynyl)nicotinamide
CID 2822405
N-(4-fluorophenyl)-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 91937262
N-(4-fluorophenyl)-6-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanylpyridine-3-carboxamide
CID 91937274
Methanone, (3-fluorophenyl)[2-[4-(methylsulfonyl)phenyl]-3-pyridinyl]-
CID 11302699
6-(2-fluorophenyl)-N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]pyridine-3-carboxamide
CID 24743092
(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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The IUPAC name of 5-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (CID 58486624) is 5-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The canonical SMILES for 5-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is CS(=O)(=NC(=O)c1cncc(C#Cc2ccc(CC(=O)c3ccc(F)cc3)cc2)c1)c1ccccc1.
What is the InChIKey of 5-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The InChIKey is IPBKESKSXVDUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN2O3S/c1-36(35,27-5-3-2-4-6-27)32-29(34)25-17-23(19-31-20-25)12-9-21-7-10-22(11-8-21)18-28(33)24-13-15-26(30)16-14-24/h2-8,10-11,13-17,19-20H,18H2,1H3.
What are the key properties of 5-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
5-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide has a molecular weight of 496.56 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is sourced from PubChem (CID 58486624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).