5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(5-methyl-1,3-thiazol-4-yl)-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide

C17H12F4N6O4S — CID 154642188

IUPAC5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(5-methyl-1,3-thiazol-4-yl)-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide
SMILESC#C[C@H](Oc1nc(-n2nc(CO)[nH]c2=O)c(F)cc1C(=O)Nc1ncsc1C)C(F)(F)F
InChIInChI=1S/C17H12F4N6O4S/c1-3-10(17(19,20)21)31-15-8(14(29)24-12-7(2)32-6-22-12)4-9(18)13(25-15)27-16(30)23-11(5-28)26-27/h1,4,6,10,28H,5H2,2H3,(H,24,29)(H,23,26,30)/t10-/m0/s1
InChIKeyRDFKGOOLYMWMQR-JTQLQIEISA-N
MW472.38 g/mol
LogP1.55
Rot. Bonds6

About 5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(5-methyl-1,3-thiazol-4-yl)-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide

5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(5-methyl-1,3-thiazol-4-yl)-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642188) has the molecular formula C17H12F4N6O4S and a molecular weight of 472.38 g/mol. Its IUPAC name is 5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(5-methyl-1,3-thiazol-4-yl)-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(5-methyl-1,3-thiazol-4-yl)-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide
PubChem CID154642188
Molecular FormulaC17H12F4N6O4S
Molecular Weight472.38 g/mol
Exact Mass472.06
IUPAC Name5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(5-methyl-1,3-thiazol-4-yl)-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide
SMILESC#C[C@H](Oc1nc(-n2nc(CO)[nH]c2=O)c(F)cc1C(=O)Nc1ncsc1C)C(F)(F)F
InChIInChI=1S/C17H12F4N6O4S/c1-3-10(17(19,20)21)31-15-8(14(29)24-12-7(2)32-6-22-12)4-9(18)13(25-15)27-16(30)23-11(5-28)26-27/h1,4,6,10,28H,5H2,2H3,(H,24,29)(H,23,26,30)/t10-/m0/s1
InChIKeyRDFKGOOLYMWMQR-JTQLQIEISA-N
XLogP1.55
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(5-methyl-1,3-thiazol-4-yl)-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of 5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(5-methyl-1,3-thiazol-4-yl)-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide (CID 154642188) is 5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(5-methyl-1,3-thiazol-4-yl)-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(5-methyl-1,3-thiazol-4-yl)-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(5-methyl-1,3-thiazol-4-yl)-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide is C#C[C@H](Oc1nc(-n2nc(CO)[nH]c2=O)c(F)cc1C(=O)Nc1ncsc1C)C(F)(F)F.
What is the InChIKey of 5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(5-methyl-1,3-thiazol-4-yl)-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide?
The InChIKey is RDFKGOOLYMWMQR-JTQLQIEISA-N. The full InChI is InChI=1S/C17H12F4N6O4S/c1-3-10(17(19,20)21)31-15-8(14(29)24-12-7(2)32-6-22-12)4-9(18)13(25-15)27-16(30)23-11(5-28)26-27/h1,4,6,10,28H,5H2,2H3,(H,24,29)(H,23,26,30)/t10-/m0/s1.
What are the key properties of 5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(5-methyl-1,3-thiazol-4-yl)-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide?
5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(5-methyl-1,3-thiazol-4-yl)-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide has a molecular weight of 472.38 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(5-methyl-1,3-thiazol-4-yl)-2-[(2S)-1,1,1-trifluorobut-3-yn-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).