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

C26H20F2N2O4 — CID 58167791

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

5-[4-[2-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 58167791) has the molecular formula C26H20F2N2O4 and a molecular weight of 462.45 g/mol. Its IUPAC name is 5-[4-[2-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[2-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
• PubChem CID: 58167791
• Molecular Formula: C26H20F2N2O4
• Molecular Weight: 462.45 g/mol
• Exact Mass: 462.14
• IUPAC Name: 5-[4-[2-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)c(F)c2)c1
• InChI: InChI=1S/C26H20F2N2O4/c1-15-2-4-21(27)17(8-15)11-19(31)9-16-3-5-25(22(28)10-16)34-20-6-7-29-24(13-20)23-12-18(14-30-23)26(32)33/h2-8,10,12-14,30H,9,11H2,1H3,(H,32,33)
• InChIKey: OIHKZQDOGJCSQM-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 92.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.45
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[4-[2-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (CID 58167791) is 5-[4-[2-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-[4-[2-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)c(F)c2)c1.

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

The InChIKey is OIHKZQDOGJCSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O4/c1-15-2-4-21(27)17(8-15)11-19(31)9-16-3-5-25(22(28)10-16)34-20-6-7-29-24(13-20)23-12-18(14-30-23)26(32)33/h2-8,10,12-14,30H,9,11H2,1H3,(H,32,33).

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

5-[4-[2-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 462.45 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 58167791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).