6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C17H17F4N7O4 — CID 154993203

IUPAC6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCCn1c(CO)nn(-c2nc(OCC(F)(F)F)c(C(=O)Nc3cn[nH]c3C)cc2F)c1=O
InChIInChI=1S/C17H17F4N7O4/c1-3-27-12(6-29)26-28(16(27)31)13-10(18)4-9(15(24-13)32-7-17(19,20)21)14(30)23-11-5-22-25-8(11)2/h4-5,29H,3,6-7H2,1-2H3,(H,22,25)(H,23,30)
InChIKeyLLAPUVWOTMKRLH-UHFFFAOYSA-N
MW459.36 g/mol
LogP1.31
Rot. Bonds7

About 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 154993203) has the molecular formula C17H17F4N7O4 and a molecular weight of 459.36 g/mol. Its IUPAC name is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID154993203
Molecular FormulaC17H17F4N7O4
Molecular Weight459.36 g/mol
Exact Mass459.13
IUPAC Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCCn1c(CO)nn(-c2nc(OCC(F)(F)F)c(C(=O)Nc3cn[nH]c3C)cc2F)c1=O
InChIInChI=1S/C17H17F4N7O4/c1-3-27-12(6-29)26-28(16(27)31)13-10(18)4-9(15(24-13)32-7-17(19,20)21)14(30)23-11-5-22-25-8(11)2/h4-5,29H,3,6-7H2,1-2H3,(H,22,25)(H,23,30)
InChIKeyLLAPUVWOTMKRLH-UHFFFAOYSA-N
XLogP1.31
TPSA139.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 154993203) is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is CCn1c(CO)nn(-c2nc(OCC(F)(F)F)c(C(=O)Nc3cn[nH]c3C)cc2F)c1=O.
What is the InChIKey of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is LLAPUVWOTMKRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N7O4/c1-3-27-12(6-29)26-28(16(27)31)13-10(18)4-9(15(24-13)32-7-17(19,20)21)14(30)23-11-5-22-25-8(11)2/h4-5,29H,3,6-7H2,1-2H3,(H,22,25)(H,23,30).
What are the key properties of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 459.36 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 154993203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).