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

C31H30FN3O5 — CID 153170229

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

5-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanoic acid (PubChem CID 153170229) has the molecular formula C31H30FN3O5 and a molecular weight of 543.60 g/mol. Its IUPAC name is 5-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanoic acid
• PubChem CID: 153170229
• Molecular Formula: C31H30FN3O5
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.22
• IUPAC Name: 5-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanoic acid
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCCC(=O)O)c[nH]4)c3)cc2)c1
• InChI: InChI=1S/C31H30FN3O5/c1-20-5-10-27(32)22(14-20)16-24(36)15-21-6-8-25(9-7-21)40-26-11-13-33-29(18-26)28-17-23(19-35-28)31(39)34-12-3-2-4-30(37)38/h5-11,13-14,17-19,35H,2-4,12,15-16H2,1H3,(H,34,39)(H,37,38)
• InChIKey: WEBLSOAHENJNLC-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 121.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	5.66
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 5-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanoic acid?

The IUPAC name of 5-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanoic acid (CID 153170229) is 5-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanoic acid.

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

The canonical SMILES for 5-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanoic acid is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCCC(=O)O)c[nH]4)c3)cc2)c1.

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

The InChIKey is WEBLSOAHENJNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O5/c1-20-5-10-27(32)22(14-20)16-24(36)15-21-6-8-25(9-7-21)40-26-11-13-33-29(18-26)28-17-23(19-35-28)31(39)34-12-3-2-4-30(37)38/h5-11,13-14,17-19,35H,2-4,12,15-16H2,1H3,(H,34,39)(H,37,38).

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

5-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanoic acid has a molecular weight of 543.60 g/mol, XLogP of 5.66, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 153170229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).