6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide

C20H18F5N5O4 — CID 154983968

About 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide (PubChem CID 154983968) has the molecular formula C20H18F5N5O4 and a molecular weight of 487.39 g/mol. Its IUPAC name is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide
• PubChem CID: 154983968
• Molecular Formula: C20H18F5N5O4
• Molecular Weight: 487.39 g/mol
• Exact Mass: 487.13
• IUPAC Name: 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide
• SMILES: CCn1c(CO)nn(-c2nc(OC(C)C(F)(F)F)c(C(=O)Nc3ccccc3F)cc2F)c1=O
• InChI: InChI=1S/C20H18F5N5O4/c1-3-29-15(9-31)28-30(19(29)33)16-13(22)8-11(18(27-16)34-10(2)20(23,24)25)17(32)26-14-7-5-4-6-12(14)21/h4-8,10,31H,3,9H2,1-2H3,(H,26,32)
• InChIKey: BAMIYVRZXOGEQP-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 111.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.39
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-fluorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide?

The IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide (CID 154983968) is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)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-(2-fluorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide?

The canonical SMILES for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide is CCn1c(CO)nn(-c2nc(OC(C)C(F)(F)F)c(C(=O)Nc3ccccc3F)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-fluorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide?

The InChIKey is BAMIYVRZXOGEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N5O4/c1-3-29-15(9-31)28-30(19(29)33)16-13(22)8-11(18(27-16)34-10(2)20(23,24)25)17(32)26-14-7-5-4-6-12(14)21/h4-8,10,31H,3,9H2,1-2H3,(H,26,32).

What are the key properties of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide?

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide has a molecular weight of 487.39 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-fluorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide is sourced from PubChem (CID 154983968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).