1-[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid

C31H27F2N3O5 — CID 58167802

About 1-[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid

1-[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 58167802) has the molecular formula C31H27F2N3O5 and a molecular weight of 559.57 g/mol. Its IUPAC name is 1-[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58167802
• Molecular Formula: C31H27F2N3O5
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.19
• IUPAC Name: 1-[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCC(C(=O)O)C5)c[nH]4)c3)cc2F)c1
• InChI: InChI=1S/C31H27F2N3O5/c1-18-2-5-26(32)21(10-18)12-23(37)11-19-3-4-24(14-27(19)33)41-25-6-8-34-29(15-25)28-13-22(16-35-28)30(38)36-9-7-20(17-36)31(39)40/h2-6,8,10,13-16,20,35H,7,9,11-12,17H2,1H3,(H,39,40)
• InChIKey: LAFZPWQNCIMDSV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 112.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 58167802) is 1-[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCC(C(=O)O)C5)c[nH]4)c3)cc2F)c1.

What is the InChIKey of 1-[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid?

The InChIKey is LAFZPWQNCIMDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N3O5/c1-18-2-5-26(32)21(10-18)12-23(37)11-19-3-4-24(14-27(19)33)41-25-6-8-34-29(15-25)28-13-22(16-35-28)30(38)36-9-7-20(17-36)31(39)40/h2-6,8,10,13-16,20,35H,7,9,11-12,17H2,1H3,(H,39,40).

What are the key properties of 1-[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid?

1-[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 559.57 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58167802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).