6-[4-ethyl-3-(1-hydroxyethyl)-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

C20H20F7N7O4 — CID 154642118

IUPAC6-[4-ethyl-3-(1-hydroxyethyl)-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(C(C)O)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/C20H20F7N7O4/c1-5-33-14(8(3)35)32-34(18(33)37)15-11(21)6-10(17(29-15)38-9(4)19(22,23)24)16(36)28-12-7(2)30-31-13(12)20(25,26)27/h6,8-9,35H,5H2,1-4H3,(H,28,36)(H,30,31)/t8?,9-/m0/s1
InChIKeyAXZXONXKWSNGCK-GKAPJAKFSA-N
MW555.41 g/mol
LogP3.27
Rot. Bonds7

About 6-[4-ethyl-3-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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 154642118) has the molecular formula C20H20F7N7O4 and a molecular weight of 555.41 g/mol. Its IUPAC name is 6-[4-ethyl-3-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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 CID154642118
Molecular FormulaC20H20F7N7O4
Molecular Weight555.41 g/mol
Exact Mass555.15
IUPAC Name6-[4-ethyl-3-(1-hydroxyethyl)-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(C(C)O)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/C20H20F7N7O4/c1-5-33-14(8(3)35)32-34(18(33)37)15-11(21)6-10(17(29-15)38-9(4)19(22,23)24)16(36)28-12-7(2)30-31-13(12)20(25,26)27/h6,8-9,35H,5H2,1-4H3,(H,28,36)(H,30,31)/t8?,9-/m0/s1
InChIKeyAXZXONXKWSNGCK-GKAPJAKFSA-N
XLogP3.27
TPSA139.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.41
LogP ≤ 53.27
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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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 154642118) is 6-[4-ethyl-3-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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(C(C)O)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-(1-hydroxyethyl)-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 AXZXONXKWSNGCK-GKAPJAKFSA-N. The full InChI is InChI=1S/C20H20F7N7O4/c1-5-33-14(8(3)35)32-34(18(33)37)15-11(21)6-10(17(29-15)38-9(4)19(22,23)24)16(36)28-12-7(2)30-31-13(12)20(25,26)27/h6,8-9,35H,5H2,1-4H3,(H,28,36)(H,30,31)/t8?,9-/m0/s1.
What are the key properties of 6-[4-ethyl-3-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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 555.41 g/mol, XLogP of 3.27, 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-(1-hydroxyethyl)-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 154642118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).