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

C20H23F4N7O5 — CID 154642097

About 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-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-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642097) has the molecular formula C20H23F4N7O5 and a molecular weight of 517.44 g/mol. Its IUPAC name is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
• PubChem CID: 154642097
• Molecular Formula: C20H23F4N7O5
• Molecular Weight: 517.44 g/mol
• Exact Mass: 517.17
• IUPAC Name: 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
• SMILES: CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3cnn(CCOC)c3)cc2F)c1=O
• InChI: InChI=1S/C20H23F4N7O5/c1-4-30-15(10-32)28-31(19(30)34)16-14(21)7-13(18(27-16)36-11(2)20(22,23)24)17(33)26-12-8-25-29(9-12)5-6-35-3/h7-9,11,32H,4-6,10H2,1-3H3,(H,26,33)/t11-/m0/s1
• InChIKey: PTKDIUUTSGJREP-NSHDSACASA-N
• XLogP: 1.51
• TPSA: 138.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.44
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[1-(2-methoxyethyl)pyrazol-4-yl]-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-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (CID 154642097) is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-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-[1-(2-methoxyethyl)pyrazol-4-yl]-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-[1-(2-methoxyethyl)pyrazol-4-yl]-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)Nc3cnn(CCOC)c3)cc2F)c1=O.

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

The InChIKey is PTKDIUUTSGJREP-NSHDSACASA-N. The full InChI is InChI=1S/C20H23F4N7O5/c1-4-30-15(10-32)28-31(19(30)34)16-14(21)7-13(18(27-16)36-11(2)20(22,23)24)17(33)26-12-8-25-29(9-12)5-6-35-3/h7-9,11,32H,4-6,10H2,1-3H3,(H,26,33)/t11-/m0/s1.

What are the key properties of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-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-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 517.44 g/mol, XLogP of 1.51, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).