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

C30H27F2N3O5 — CID 58167861

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

4-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid (PubChem CID 58167861) has the molecular formula C30H27F2N3O5 and a molecular weight of 547.56 g/mol. Its IUPAC name is 4-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid
• PubChem CID: 58167861
• Molecular Formula: C30H27F2N3O5
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.19
• IUPAC Name: 4-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)O)c[nH]4)c3)cc2F)c1
• InChI: InChI=1S/C30H27F2N3O5/c1-18-4-7-25(31)20(11-18)13-22(36)12-19-5-6-23(15-26(19)32)40-24-8-10-33-28(16-24)27-14-21(17-35-27)30(39)34-9-2-3-29(37)38/h4-8,10-11,14-17,35H,2-3,9,12-13H2,1H3,(H,34,39)(H,37,38)
• InChIKey: NAQHPDCEFLGDGH-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 121.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid (CID 58167861) is 4-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid.

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

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

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

The InChIKey is NAQHPDCEFLGDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O5/c1-18-4-7-25(31)20(11-18)13-22(36)12-19-5-6-23(15-26(19)32)40-24-8-10-33-28(16-24)27-14-21(17-35-27)30(39)34-9-2-3-29(37)38/h4-8,10-11,14-17,35H,2-3,9,12-13H2,1H3,(H,34,39)(H,37,38).

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

4-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid has a molecular weight of 547.56 g/mol, XLogP of 5.40, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 58167861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).