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

C29H32ClFN2O6 — CID 158735622

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

4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5-(cyclopropylamino)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one (PubChem CID 158735622) has the molecular formula C29H32ClFN2O6 and a molecular weight of 559.03 g/mol. Its IUPAC name is 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5-(cyclopropylamino)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one.

Molecular Properties

• Compound Name: 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5-(cyclopropylamino)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
• PubChem CID: 158735622
• Molecular Formula: C29H32ClFN2O6
• Molecular Weight: 559.03 g/mol
• Exact Mass: 558.19
• IUPAC Name: 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5-(cyclopropylamino)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
• SMILES: COc1cc(C(=O)CCC(O)(CNC2CC2)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO
• InChI: InChI=1S/C29H32ClFN2O6/c1-37-25-9-10-27(33-28(25)19-3-7-22(31)21(30)15-19)29(36,17-32-20-5-6-20)12-11-23(35)18-4-8-24(39-14-13-34)26(16-18)38-2/h3-4,7-10,15-16,20,32,34,36H,5-6,11-14,17H2,1-2H3
• InChIKey: ILQILIDAAXIDLB-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 110.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.03
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5-(cyclopropylamino)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

The IUPAC name of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5-(cyclopropylamino)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one (CID 158735622) is 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5-(cyclopropylamino)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one.

What is the SMILES notation for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5-(cyclopropylamino)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

The canonical SMILES for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5-(cyclopropylamino)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one is COc1cc(C(=O)CCC(O)(CNC2CC2)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]-5-(cyclopropylamino)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

The InChIKey is ILQILIDAAXIDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN2O6/c1-37-25-9-10-27(33-28(25)19-3-7-22(31)21(30)15-19)29(36,17-32-20-5-6-20)12-11-23(35)18-4-8-24(39-14-13-34)26(16-18)38-2/h3-4,7-10,15-16,20,32,34,36H,5-6,11-14,17H2,1-2H3.

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

4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5-(cyclopropylamino)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one has a molecular weight of 559.03 g/mol, XLogP of 4.53, 14 rotatable bonds, 3 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]-5-(cyclopropylamino)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one is sourced from PubChem (CID 158735622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).