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

C20H19F5N6O4 — CID 154642333

IUPAC6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-4-methyl-3-pyridinyl)-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)ccnc3F)cc2F)c1=O
InChIInChI=1S/C20H19F5N6O4/c1-4-30-13(8-32)29-31(19(30)34)16-12(21)7-11(18(28-16)35-10(3)20(23,24)25)17(33)27-14-9(2)5-6-26-15(14)22/h5-7,10,32H,4,8H2,1-3H3,(H,27,33)/t10-/m0/s1
InChIKeyGDITWEWAMZUDAY-JTQLQIEISA-N
MW502.40 g/mol
LogP2.50
Rot. Bonds7

About 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-4-methyl-3-pyridinyl)-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-(2-fluoro-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642333) has the molecular formula C20H19F5N6O4 and a molecular weight of 502.40 g/mol. Its IUPAC name is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-4-methyl-3-pyridinyl)-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-(2-fluoro-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
PubChem CID154642333
Molecular FormulaC20H19F5N6O4
Molecular Weight502.40 g/mol
Exact Mass502.14
IUPAC Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-4-methyl-3-pyridinyl)-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)ccnc3F)cc2F)c1=O
InChIInChI=1S/C20H19F5N6O4/c1-4-30-13(8-32)29-31(19(30)34)16-12(21)7-11(18(28-16)35-10(3)20(23,24)25)17(33)27-14-9(2)5-6-26-15(14)22/h5-7,10,32H,4,8H2,1-3H3,(H,27,33)/t10-/m0/s1
InChIKeyGDITWEWAMZUDAY-JTQLQIEISA-N
XLogP2.50
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-(2-fluoro-4-methyl-3-pyridinyl)-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-(2-fluoro-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (CID 154642333) is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-4-methyl-3-pyridinyl)-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-(2-fluoro-4-methyl-3-pyridinyl)-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-(2-fluoro-4-methyl-3-pyridinyl)-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)ccnc3F)cc2F)c1=O.
What is the InChIKey of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is GDITWEWAMZUDAY-JTQLQIEISA-N. The full InChI is InChI=1S/C20H19F5N6O4/c1-4-30-13(8-32)29-31(19(30)34)16-12(21)7-11(18(28-16)35-10(3)20(23,24)25)17(33)27-14-9(2)5-6-26-15(14)22/h5-7,10,32H,4,8H2,1-3H3,(H,27,33)/t10-/m0/s1.
What are the key properties of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-4-methyl-3-pyridinyl)-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-(2-fluoro-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 502.40 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 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-(2-fluoro-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).