4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrrolidin-1-ylpentan-1-one

C30H34ClFN2O6 — CID 147014863

About 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrrolidin-1-ylpentan-1-one

4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrrolidin-1-ylpentan-1-one (PubChem CID 147014863) has the molecular formula C30H34ClFN2O6 and a molecular weight of 573.06 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-pyrrolidin-1-ylpentan-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-pyrrolidin-1-ylpentan-1-one
• PubChem CID: 147014863
• Molecular Formula: C30H34ClFN2O6
• Molecular Weight: 573.06 g/mol
• Exact Mass: 572.21
• IUPAC Name: 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrrolidin-1-ylpentan-1-one
• SMILES: COc1cc(C(=O)CCC(O)(CN2CCCC2)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO
• InChI: InChI=1S/C30H34ClFN2O6/c1-38-26-9-10-28(33-29(26)21-5-7-23(32)22(31)17-21)30(37,19-34-13-3-4-14-34)12-11-24(36)20-6-8-25(40-16-15-35)27(18-20)39-2/h5-10,17-18,35,37H,3-4,11-16,19H2,1-2H3
• InChIKey: AUONWIPAGBFMGI-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 101.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.06
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-pyrrolidin-1-ylpentan-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-pyrrolidin-1-ylpentan-1-one (CID 147014863) is 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrrolidin-1-ylpentan-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-pyrrolidin-1-ylpentan-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-pyrrolidin-1-ylpentan-1-one is COc1cc(C(=O)CCC(O)(CN2CCCC2)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-pyrrolidin-1-ylpentan-1-one?

The InChIKey is AUONWIPAGBFMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN2O6/c1-38-26-9-10-28(33-29(26)21-5-7-23(32)22(31)17-21)30(37,19-34-13-3-4-14-34)12-11-24(36)20-6-8-25(40-16-15-35)27(18-20)39-2/h5-10,17-18,35,37H,3-4,11-16,19H2,1-2H3.

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-pyrrolidin-1-ylpentan-1-one?

4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-pyrrolidin-1-ylpentan-1-one has a molecular weight of 573.06 g/mol, XLogP of 4.88, 13 rotatable bonds, 2 hydrogen bond donors, and 8 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-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 147014863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).