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

C30H28FN3O5 — CID 58167773

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

4-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid (PubChem CID 58167773) has the molecular formula C30H28FN3O5 and a molecular weight of 529.57 g/mol. Its IUPAC name is 4-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid
• PubChem CID: 58167773
• Molecular Formula: C30H28FN3O5
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.20
• IUPAC Name: 4-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid
• SMILES: Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)O)c[nH]4)c3)cc2F)c1
• InChI: InChI=1S/C30H28FN3O5/c1-19-4-2-5-20(12-19)13-23(35)14-21-7-8-24(16-26(21)31)39-25-9-11-32-28(17-25)27-15-22(18-34-27)30(38)33-10-3-6-29(36)37/h2,4-5,7-9,11-12,15-18,34H,3,6,10,13-14H2,1H3,(H,33,38)(H,36,37)
• InChIKey: RAXKJHHCGSXVHU-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 121.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	5.27
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-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid?

The IUPAC name of 4-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid (CID 58167773) is 4-[[5-[4-[3-fluoro-4-[3-(3-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-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid?

The canonical SMILES for 4-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid is Cc1cccc(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-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid?

The InChIKey is RAXKJHHCGSXVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O5/c1-19-4-2-5-20(12-19)13-23(35)14-21-7-8-24(16-26(21)31)39-25-9-11-32-28(17-25)27-15-22(18-34-27)30(38)33-10-3-6-29(36)37/h2,4-5,7-9,11-12,15-18,34H,3,6,10,13-14H2,1H3,(H,33,38)(H,36,37).

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

4-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid has a molecular weight of 529.57 g/mol, XLogP of 5.27, 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-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 58167773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).