N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide

C21H19ClF5N5O4 — CID 154642276

About N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide

N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642276) has the molecular formula C21H19ClF5N5O4 and a molecular weight of 535.86 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
• PubChem CID: 154642276
• Molecular Formula: C21H19ClF5N5O4
• Molecular Weight: 535.86 g/mol
• Exact Mass: 535.10
• IUPAC Name: N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
• SMILES: CCn1c(COC)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
• InChI: InChI=1S/C21H19ClF5N5O4/c1-4-31-15(9-35-3)30-32(20(31)34)17-14(24)8-11(19(29-17)36-10(2)21(25,26)27)18(33)28-16-12(22)6-5-7-13(16)23/h5-8,10H,4,9H2,1-3H3,(H,28,33)/t10-/m0/s1
• InChIKey: GBXSHAONBCGVKT-JTQLQIEISA-N
• XLogP: 4.11
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.86
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

The IUPAC name of N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (CID 154642276) is N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

The canonical SMILES for N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is CCn1c(COC)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O.

What is the InChIKey of N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

The InChIKey is GBXSHAONBCGVKT-JTQLQIEISA-N. The full InChI is InChI=1S/C21H19ClF5N5O4/c1-4-31-15(9-35-3)30-32(20(31)34)17-14(24)8-11(19(29-17)36-10(2)21(25,26)27)18(33)28-16-12(22)6-5-7-13(16)23/h5-8,10H,4,9H2,1-3H3,(H,28,33)/t10-/m0/s1.

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

N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 535.86 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).