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

C16H14F4N6O4S — CID 154642125

IUPAC5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
SMILESCc1nscc1NC(=O)c1cc(F)c(-n2nc(CO)[nH]c2=O)nc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C16H14F4N6O4S/c1-6-10(5-31-25-6)21-13(28)8-3-9(17)12(26-15(29)22-11(4-27)24-26)23-14(8)30-7(2)16(18,19)20/h3,5,7,27H,4H2,1-2H3,(H,21,28)(H,22,24,29)/t7-/m0/s1
InChIKeyIPCLTFVTOJPYFA-ZETCQYMHSA-N
MW462.39 g/mol
LogP1.93
Rot. Bonds6

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

5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642125) has the molecular formula C16H14F4N6O4S and a molecular weight of 462.39 g/mol. Its IUPAC name is 5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
PubChem CID154642125
Molecular FormulaC16H14F4N6O4S
Molecular Weight462.39 g/mol
Exact Mass462.07
IUPAC Name5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
SMILESCc1nscc1NC(=O)c1cc(F)c(-n2nc(CO)[nH]c2=O)nc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C16H14F4N6O4S/c1-6-10(5-31-25-6)21-13(28)8-3-9(17)12(26-15(29)22-11(4-27)24-26)23-14(8)30-7(2)16(18,19)20/h3,5,7,27H,4H2,1-2H3,(H,21,28)(H,22,24,29)/t7-/m0/s1
InChIKeyIPCLTFVTOJPYFA-ZETCQYMHSA-N
XLogP1.93
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of 5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (CID 154642125) is 5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-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-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is Cc1nscc1NC(=O)c1cc(F)c(-n2nc(CO)[nH]c2=O)nc1O[C@@H](C)C(F)(F)F.
What is the InChIKey of 5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is IPCLTFVTOJPYFA-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H14F4N6O4S/c1-6-10(5-31-25-6)21-13(28)8-3-9(17)12(26-15(29)22-11(4-27)24-26)23-14(8)30-7(2)16(18,19)20/h3,5,7,27H,4H2,1-2H3,(H,21,28)(H,22,24,29)/t7-/m0/s1.
What are the key properties of 5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-N-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 462.39 g/mol, XLogP of 1.93, 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-(3-methyl-1,2-thiazol-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).