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

C21H20ClF4N5O4 — CID 154983865

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

N-(2-chloro-5-methylphenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide (PubChem CID 154983865) has the molecular formula C21H20ClF4N5O4 and a molecular weight of 517.87 g/mol. Its IUPAC name is N-(2-chloro-5-methylphenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-5-methylphenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide
• PubChem CID: 154983865
• Molecular Formula: C21H20ClF4N5O4
• Molecular Weight: 517.87 g/mol
• Exact Mass: 517.11
• IUPAC Name: N-(2-chloro-5-methylphenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide
• SMILES: CCn1c(CO)nn(-c2nc(OC(C)C(F)(F)F)c(C(=O)Nc3cc(C)ccc3Cl)cc2F)c1=O
• InChI: InChI=1S/C21H20ClF4N5O4/c1-4-30-16(9-32)29-31(20(30)34)17-14(23)8-12(19(28-17)35-11(3)21(24,25)26)18(33)27-15-7-10(2)5-6-13(15)22/h5-8,11,32H,4,9H2,1-3H3,(H,27,33)
• InChIKey: PRZWUELPGLUWNX-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 111.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.87
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylphenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide?

The IUPAC name of N-(2-chloro-5-methylphenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide (CID 154983865) is N-(2-chloro-5-methylphenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide.

What is the SMILES notation for N-(2-chloro-5-methylphenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide?

The canonical SMILES for N-(2-chloro-5-methylphenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide is CCn1c(CO)nn(-c2nc(OC(C)C(F)(F)F)c(C(=O)Nc3cc(C)ccc3Cl)cc2F)c1=O.

What is the InChIKey of N-(2-chloro-5-methylphenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide?

The InChIKey is PRZWUELPGLUWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N5O4/c1-4-30-16(9-32)29-31(20(30)34)17-14(23)8-12(19(28-17)35-11(3)21(24,25)26)18(33)27-15-7-10(2)5-6-13(15)22/h5-8,11,32H,4,9H2,1-3H3,(H,27,33).

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

N-(2-chloro-5-methylphenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide has a molecular weight of 517.87 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-5-methylphenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide is sourced from PubChem (CID 154983865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).