4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one

C29H31FN4O6 — CID 158982151

About 4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one

4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one (PubChem CID 158982151) has the molecular formula C29H31FN4O6 and a molecular weight of 550.59 g/mol. Its IUPAC name is 4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one.

Molecular Properties

• Compound Name: 4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one
• PubChem CID: 158982151
• Molecular Formula: C29H31FN4O6
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.22
• IUPAC Name: 4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one
• SMILES: COc1cc(C(=O)CCC(O)(Cn2cncn2)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1OCCO
• InChI: InChI=1S/C29H31FN4O6/c1-19-14-21(4-6-22(19)30)28-25(38-2)8-9-27(33-28)29(37,16-34-18-31-17-32-34)11-10-23(36)20-5-7-24(40-13-12-35)26(15-20)39-3/h4-9,14-15,17-18,35,37H,10-13,16H2,1-3H3
• InChIKey: WUWLQJIPHUFLHL-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 128.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one?

The IUPAC name of 4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one (CID 158982151) is 4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one.

What is the SMILES notation for 4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one?

The canonical SMILES for 4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one is COc1cc(C(=O)CCC(O)(Cn2cncn2)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1OCCO.

What is the InChIKey of 4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one?

The InChIKey is WUWLQJIPHUFLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O6/c1-19-14-21(4-6-22(19)30)28-25(38-2)8-9-27(33-28)29(37,16-34-18-31-17-32-34)11-10-23(36)20-5-7-24(40-13-12-35)26(15-20)39-3/h4-9,14-15,17-18,35,37H,10-13,16H2,1-3H3.

What are the key properties of 4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one?

4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one has a molecular weight of 550.59 g/mol, XLogP of 3.73, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one is sourced from PubChem (CID 158982151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).