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 |
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| PubChem CID | 24952782 |
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| Molecular Formula | C28H19F2N3O3S |
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| Molecular Weight | 515.54 g/mol |
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| Exact Mass | 515.11 |
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| IUPAC Name | 5-[2-[4-[(2,6-difluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide |
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| SMILES | C[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(NC(=O)c3c(F)cccc3F)cc2)c1)c1ccccc1 |
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| 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 |
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| InChIKey | ORLWEVRJETVUCW-QNGWXLTQSA-N |
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| XLogP | 5.31 |
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| TPSA | 88.49 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).