5-[2-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide

C29H20F2N2O3S — CID 58486618

About 5-[2-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide

5-[2-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (PubChem CID 58486618) has the molecular formula C29H20F2N2O3S and a molecular weight of 514.55 g/mol. Its IUPAC name is 5-[2-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
• PubChem CID: 58486618
• Molecular Formula: C29H20F2N2O3S
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.12
• IUPAC Name: 5-[2-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
• SMILES: CS(=O)(=NC(=O)c1cncc(C#Cc2ccc(CC(=O)c3c(F)cccc3F)cc2)c1)c1ccccc1
• InChI: InChI=1S/C29H20F2N2O3S/c1-37(36,24-6-3-2-4-7-24)33-29(35)23-16-22(18-32-19-23)15-12-20-10-13-21(14-11-20)17-27(34)28-25(30)8-5-9-26(28)31/h2-11,13-14,16,18-19H,17H2,1H3
• InChIKey: KELYNNQDNOKKTN-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 76.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?

The IUPAC name of 5-[2-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (CID 58486618) is 5-[2-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.

What is the SMILES notation for 5-[2-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?

The canonical SMILES for 5-[2-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is CS(=O)(=NC(=O)c1cncc(C#Cc2ccc(CC(=O)c3c(F)cccc3F)cc2)c1)c1ccccc1.

What is the InChIKey of 5-[2-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?

The InChIKey is KELYNNQDNOKKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N2O3S/c1-37(36,24-6-3-2-4-7-24)33-29(35)23-16-22(18-32-19-23)15-12-20-10-13-21(14-11-20)17-27(34)28-25(30)8-5-9-26(28)31/h2-11,13-14,16,18-19H,17H2,1H3.

What are the key properties of 5-[2-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?

5-[2-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 5.48, 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-(2,6-difluorophenyl)-2-oxoethyl]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is sourced from PubChem (CID 58486618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).