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

C28H28ClFN4O6 — CID 147267438

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

4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one (PubChem CID 147267438) has the molecular formula C28H28ClFN4O6 and a molecular weight of 571.01 g/mol. Its IUPAC name is 4-[6-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one
• PubChem CID: 147267438
• Molecular Formula: C28H28ClFN4O6
• Molecular Weight: 571.01 g/mol
• Exact Mass: 570.17
• IUPAC Name: 4-[6-(3-chloro-4-fluorophenyl)-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(Cl)c3)n2)ccc1OCCO
• InChI: InChI=1S/C28H28ClFN4O6/c1-38-24-7-8-26(33-27(24)19-3-5-21(30)20(29)13-19)28(37,15-34-17-31-16-32-34)10-9-22(36)18-4-6-23(40-12-11-35)25(14-18)39-2/h3-8,13-14,16-17,35,37H,9-12,15H2,1-2H3
• InChIKey: CPTPQCIQUMBXFP-UHFFFAOYSA-N
• XLogP: 4.07
• 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	571.01
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one (CID 147267438) is 4-[6-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-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(Cl)c3)n2)ccc1OCCO.

What is the InChIKey of 4-[6-(3-chloro-4-fluorophenyl)-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 CPTPQCIQUMBXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O6/c1-38-24-7-8-26(33-27(24)19-3-5-21(30)20(29)13-19)28(37,15-34-17-31-16-32-34)10-9-22(36)18-4-6-23(40-12-11-35)25(14-18)39-2/h3-8,13-14,16-17,35,37H,9-12,15H2,1-2H3.

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

4-[6-(3-chloro-4-fluorophenyl)-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 571.01 g/mol, XLogP of 4.07, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3-chloro-4-fluorophenyl)-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 147267438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).