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

C28H19F2N3O3S — CID 24952782

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

5-[2-[4-[(2,6-difluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (PubChem CID 24952782) has the molecular formula C28H19F2N3O3S and a molecular weight of 515.54 g/mol. Its IUPAC name is 5-[2-[4-[(2,6-difluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[(2,6-difluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
• PubChem CID: 24952782
• Molecular Formula: C28H19F2N3O3S
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.11
• IUPAC Name: 5-[2-[4-[(2,6-difluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
• SMILES: C[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(NC(=O)c3c(F)cccc3F)cc2)c1)c1ccccc1
• InChI: InChI=1S/C28H19F2N3O3S/c1-37(36,23-6-3-2-4-7-23)33-27(34)21-16-20(17-31-18-21)11-10-19-12-14-22(15-13-19)32-28(35)26-24(29)8-5-9-25(26)30/h2-9,12-18H,1H3,(H,32,35)/t37-/m0/s1
• InChIKey: ORLWEVRJETVUCW-QNGWXLTQSA-N
• XLogP: 5.31
• TPSA: 88.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
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-[(2,6-difluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?

The IUPAC name of 5-[2-[4-[(2,6-difluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (CID 24952782) is 5-[2-[4-[(2,6-difluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.

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

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

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

The InChIKey is ORLWEVRJETVUCW-QNGWXLTQSA-N. The full InChI is InChI=1S/C28H19F2N3O3S/c1-37(36,23-6-3-2-4-7-23)33-27(34)21-16-20(17-31-18-21)11-10-19-12-14-22(15-13-19)32-28(35)26-24(29)8-5-9-25(26)30/h2-9,12-18H,1H3,(H,32,35)/t37-/m0/s1.

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

5-[2-[4-[(2,6-difluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(2,6-difluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is sourced from PubChem (CID 24952782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).