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

C16H13ClF4N6O4S — CID 154642088

IUPACN-(4-chloro-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
SMILESCc1nsc(NC(=O)c2cc(F)c(-n3nc(CO)[nH]c3=O)nc2O[C@@H](C)C(F)(F)F)c1Cl
InChIInChI=1S/C16H13ClF4N6O4S/c1-5-10(17)14(32-26-5)24-12(29)7-3-8(18)11(27-15(30)22-9(4-28)25-27)23-13(7)31-6(2)16(19,20)21/h3,6,28H,4H2,1-2H3,(H,24,29)(H,22,25,30)/t6-/m0/s1
InChIKeyXAGZTUONHVTIRK-LURJTMIESA-N
MW496.83 g/mol
LogP2.59
Rot. Bonds6

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

N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642088) has the molecular formula C16H13ClF4N6O4S and a molecular weight of 496.83 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
PubChem CID154642088
Molecular FormulaC16H13ClF4N6O4S
Molecular Weight496.83 g/mol
Exact Mass496.03
IUPAC NameN-(4-chloro-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
SMILESCc1nsc(NC(=O)c2cc(F)c(-n3nc(CO)[nH]c3=O)nc2O[C@@H](C)C(F)(F)F)c1Cl
InChIInChI=1S/C16H13ClF4N6O4S/c1-5-10(17)14(32-26-5)24-12(29)7-3-8(18)11(27-15(30)22-9(4-28)25-27)23-13(7)31-6(2)16(19,20)21/h3,6,28H,4H2,1-2H3,(H,24,29)(H,22,25,30)/t6-/m0/s1
InChIKeyXAGZTUONHVTIRK-LURJTMIESA-N
XLogP2.59
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.83
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (CID 154642088) is N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.
What is the SMILES notation for N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is Cc1nsc(NC(=O)c2cc(F)c(-n3nc(CO)[nH]c3=O)nc2O[C@@H](C)C(F)(F)F)c1Cl.
What is the InChIKey of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is XAGZTUONHVTIRK-LURJTMIESA-N. The full InChI is InChI=1S/C16H13ClF4N6O4S/c1-5-10(17)14(32-26-5)24-12(29)7-3-8(18)11(27-15(30)22-9(4-28)25-27)23-13(7)31-6(2)16(19,20)21/h3,6,28H,4H2,1-2H3,(H,24,29)(H,22,25,30)/t6-/m0/s1.
What are the key properties of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 496.83 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).