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

C34H34F2N4O5 — CID 149403592

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

1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid (PubChem CID 149403592) has the molecular formula C34H34F2N4O5 and a molecular weight of 616.67 g/mol. Its IUPAC name is 1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 149403592
• Molecular Formula: C34H34F2N4O5
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.25
• IUPAC Name: 1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN5CCCC5C(=O)O)c[nH]4)c3)cc2F)c1
• InChI: InChI=1S/C34H34F2N4O5/c1-21-5-8-28(35)23(14-21)16-25(41)15-22-6-7-26(18-29(22)36)45-27-9-11-37-31(19-27)30-17-24(20-39-30)33(42)38-10-3-13-40-12-2-4-32(40)34(43)44/h5-9,11,14,17-20,32,39H,2-4,10,12-13,15-16H2,1H3,(H,38,42)(H,43,44)
• InChIKey: YPWCZKMIWFIBSW-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 124.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid (CID 149403592) is 1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN5CCCC5C(=O)O)c[nH]4)c3)cc2F)c1.

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

The InChIKey is YPWCZKMIWFIBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N4O5/c1-21-5-8-28(35)23(14-21)16-25(41)15-22-6-7-26(18-29(22)36)45-27-9-11-37-31(19-27)30-17-24(20-39-30)33(42)38-10-3-13-40-12-2-4-32(40)34(43)44/h5-9,11,14,17-20,32,39H,2-4,10,12-13,15-16H2,1H3,(H,38,42)(H,43,44).

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

1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 616.67 g/mol, XLogP of 5.48, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 149403592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).