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

C19H18F7N7O4 — CID 154642151

IUPAC6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C(F)(F)F)n[nH]c3C)cc2F)c1=O
InChIInChI=1S/C19H18F7N7O4/c1-4-32-11(6-34)31-33(17(32)36)14-10(20)5-9(16(28-14)37-8(3)18(21,22)23)15(35)27-12-7(2)29-30-13(12)19(24,25)26/h5,8,34H,4,6H2,1-3H3,(H,27,35)(H,29,30)/t8-/m0/s1
InChIKeyZEPDYHXGLZLCMU-QMMMGPOBSA-N
MW541.38 g/mol
LogP2.71
Rot. Bonds7

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

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642151) has the molecular formula C19H18F7N7O4 and a molecular weight of 541.38 g/mol. Its IUPAC name is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
PubChem CID154642151
Molecular FormulaC19H18F7N7O4
Molecular Weight541.38 g/mol
Exact Mass541.13
IUPAC Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C(F)(F)F)n[nH]c3C)cc2F)c1=O
InChIInChI=1S/C19H18F7N7O4/c1-4-32-11(6-34)31-33(17(32)36)14-10(20)5-9(16(28-14)37-8(3)18(21,22)23)15(35)27-12-7(2)29-30-13(12)19(24,25)26/h5,8,34H,4,6H2,1-3H3,(H,27,35)(H,29,30)/t8-/m0/s1
InChIKeyZEPDYHXGLZLCMU-QMMMGPOBSA-N
XLogP2.71
TPSA139.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.38
LogP ≤ 52.71
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-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (CID 154642151) is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-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-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C(F)(F)F)n[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-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is ZEPDYHXGLZLCMU-QMMMGPOBSA-N. The full InChI is InChI=1S/C19H18F7N7O4/c1-4-32-11(6-34)31-33(17(32)36)14-10(20)5-9(16(28-14)37-8(3)18(21,22)23)15(35)27-12-7(2)29-30-13(12)19(24,25)26/h5,8,34H,4,6H2,1-3H3,(H,27,35)(H,29,30)/t8-/m0/s1.
What are the key properties of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 541.38 g/mol, XLogP of 2.71, 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-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).