2-[5-[4-[5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

C30H30FN5O2 — CID 151789515

About 2-[5-[4-[5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

2-[5-[4-[5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 151789515) has the molecular formula C30H30FN5O2 and a molecular weight of 511.60 g/mol. Its IUPAC name is 2-[5-[4-[5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[4-[5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 151789515
• Molecular Formula: C30H30FN5O2
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.24
• IUPAC Name: 2-[5-[4-[5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
• SMILES: Nc1ccc(C2CCC(c3ccc(-c4cnc(C5CCCN5C(=O)O)[nH]4)cc3)N2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C30H30FN5O2/c31-22-9-13-24(14-10-22)36-26(15-16-27(36)21-7-11-23(32)12-8-21)20-5-3-19(4-6-20)25-18-33-29(34-25)28-2-1-17-35(28)30(37)38/h3-14,18,26-28H,1-2,15-17,32H2,(H,33,34)(H,37,38)
• InChIKey: RWIBRQPVVYCRFO-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 98.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[5-[4-[5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 151789515) is 2-[5-[4-[5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[5-[4-[5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[5-[4-[5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is Nc1ccc(C2CCC(c3ccc(-c4cnc(C5CCCN5C(=O)O)[nH]4)cc3)N2c2ccc(F)cc2)cc1.

What is the InChIKey of 2-[5-[4-[5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is RWIBRQPVVYCRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O2/c31-22-9-13-24(14-10-22)36-26(15-16-27(36)21-7-11-23(32)12-8-21)20-5-3-19(4-6-20)25-18-33-29(34-25)28-2-1-17-35(28)30(37)38/h3-14,18,26-28H,1-2,15-17,32H2,(H,33,34)(H,37,38).

What are the key properties of 2-[5-[4-[5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

2-[5-[4-[5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 511.60 g/mol, XLogP of 6.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 151789515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).