5-[5-(1-cyclopentylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid

C29H28Cl2FNO5 — CID 170973840

About 5-[5-(1-cyclopentylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid

5-[5-(1-cyclopentylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (PubChem CID 170973840) has the molecular formula C29H28Cl2FNO5 and a molecular weight of 560.45 g/mol. Its IUPAC name is 5-[5-(1-cyclopentylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-(1-cyclopentylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
• PubChem CID: 170973840
• Molecular Formula: C29H28Cl2FNO5
• Molecular Weight: 560.45 g/mol
• Exact Mass: 559.13
• IUPAC Name: 5-[5-(1-cyclopentylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
• SMILES: CCn1c(C)c(-c2cc(C(=O)OC(C)C3CCCC3)ccc2F)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H28Cl2FNO5/c1-4-33-15(2)24(27(34)25(28(35)36)26(33)18-9-11-21(30)22(31)14-18)20-13-19(10-12-23(20)32)29(37)38-16(3)17-7-5-6-8-17/h9-14,16-17H,4-8H2,1-3H3,(H,35,36)
• InChIKey: BYMMIGXGRMXRFP-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 85.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.45
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-cyclopentylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?

The IUPAC name of 5-[5-(1-cyclopentylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (CID 170973840) is 5-[5-(1-cyclopentylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.

What is the SMILES notation for 5-[5-(1-cyclopentylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?

The canonical SMILES for 5-[5-(1-cyclopentylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is CCn1c(C)c(-c2cc(C(=O)OC(C)C3CCCC3)ccc2F)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 5-[5-(1-cyclopentylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?

The InChIKey is BYMMIGXGRMXRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2FNO5/c1-4-33-15(2)24(27(34)25(28(35)36)26(33)18-9-11-21(30)22(31)14-18)20-13-19(10-12-23(20)32)29(37)38-16(3)17-7-5-6-8-17/h9-14,16-17H,4-8H2,1-3H3,(H,35,36).

What are the key properties of 5-[5-(1-cyclopentylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?

5-[5-(1-cyclopentylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 560.45 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(1-cyclopentylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 170973840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).