6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(4-methoxy-2,6-dimethyl-3-pyridinyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C21H22F4N6O5 — CID 154642110

About 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(4-methoxy-2,6-dimethyl-3-pyridinyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(4-methoxy-2,6-dimethyl-3-pyridinyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 154642110) has the molecular formula C21H22F4N6O5 and a molecular weight of 514.44 g/mol. Its IUPAC name is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(4-methoxy-2,6-dimethyl-3-pyridinyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(4-methoxy-2,6-dimethyl-3-pyridinyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
• PubChem CID: 154642110
• Molecular Formula: C21H22F4N6O5
• Molecular Weight: 514.44 g/mol
• Exact Mass: 514.16
• IUPAC Name: 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(4-methoxy-2,6-dimethyl-3-pyridinyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
• SMILES: CCn1c(CO)nn(-c2nc(OCC(F)(F)F)c(C(=O)Nc3c(OC)cc(C)nc3C)cc2F)c1=O
• InChI: InChI=1S/C21H22F4N6O5/c1-5-30-15(8-32)29-31(20(30)34)17-13(22)7-12(19(28-17)36-9-21(23,24)25)18(33)27-16-11(3)26-10(2)6-14(16)35-4/h6-7,32H,5,8-9H2,1-4H3,(H,27,33)
• InChIKey: WRDAUMYQVBNTQH-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 133.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(4-methoxy-2,6-dimethyl-3-pyridinyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?

The IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(4-methoxy-2,6-dimethyl-3-pyridinyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 154642110) is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(4-methoxy-2,6-dimethyl-3-pyridinyl)-2-(2,2,2-trifluoroethoxy)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-(4-methoxy-2,6-dimethyl-3-pyridinyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?

The canonical SMILES for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(4-methoxy-2,6-dimethyl-3-pyridinyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is CCn1c(CO)nn(-c2nc(OCC(F)(F)F)c(C(=O)Nc3c(OC)cc(C)nc3C)cc2F)c1=O.

What is the InChIKey of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(4-methoxy-2,6-dimethyl-3-pyridinyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?

The InChIKey is WRDAUMYQVBNTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N6O5/c1-5-30-15(8-32)29-31(20(30)34)17-13(22)7-12(19(28-17)36-9-21(23,24)25)18(33)27-16-11(3)26-10(2)6-14(16)35-4/h6-7,32H,5,8-9H2,1-4H3,(H,27,33).

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

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(4-methoxy-2,6-dimethyl-3-pyridinyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 514.44 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-(4-methoxy-2,6-dimethyl-3-pyridinyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 154642110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).