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

C28H20FN3O3S — CID 24952783

IUPAC5-[2-[4-[(4-fluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
SMILESC[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)c1)c1ccccc1
InChIInChI=1S/C28H20FN3O3S/c1-36(35,26-5-3-2-4-6-26)32-28(34)23-17-21(18-30-19-23)8-7-20-9-15-25(16-10-20)31-27(33)22-11-13-24(29)14-12-22/h2-6,9-19H,1H3,(H,31,33)/t36-/m0/s1
InChIKeyATIFUUUOQRMCLV-BHVANESWSA-N
MW497.55 g/mol
LogP5.17
Rot. Bonds4

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

5-[2-[4-[(4-fluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (PubChem CID 24952783) has the molecular formula C28H20FN3O3S and a molecular weight of 497.55 g/mol. Its IUPAC name is 5-[2-[4-[(4-fluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[(4-fluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
PubChem CID24952783
Molecular FormulaC28H20FN3O3S
Molecular Weight497.55 g/mol
Exact Mass497.12
IUPAC Name5-[2-[4-[(4-fluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
SMILESC[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)c1)c1ccccc1
InChIInChI=1S/C28H20FN3O3S/c1-36(35,26-5-3-2-4-6-26)32-28(34)23-17-21(18-30-19-23)8-7-20-9-15-25(16-10-20)31-27(33)22-11-13-24(29)14-12-22/h2-6,9-19H,1H3,(H,31,33)/t36-/m0/s1
InChIKeyATIFUUUOQRMCLV-BHVANESWSA-N
XLogP5.17
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-fluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The IUPAC name of 5-[2-[4-[(4-fluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (CID 24952783) is 5-[2-[4-[(4-fluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-[4-[(4-fluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The canonical SMILES for 5-[2-[4-[(4-fluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is C[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)c1)c1ccccc1.
What is the InChIKey of 5-[2-[4-[(4-fluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
The InChIKey is ATIFUUUOQRMCLV-BHVANESWSA-N. The full InChI is InChI=1S/C28H20FN3O3S/c1-36(35,26-5-3-2-4-6-26)32-28(34)23-17-21(18-30-19-23)8-7-20-9-15-25(16-10-20)31-27(33)22-11-13-24(29)14-12-22/h2-6,9-19H,1H3,(H,31,33)/t36-/m0/s1.
What are the key properties of 5-[2-[4-[(4-fluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?
5-[2-[4-[(4-fluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(4-fluorobenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is sourced from PubChem (CID 24952783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).