(2S)-N-[4-[1-(4-fluorophenyl)-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide

C34H37FN6O — CID 68784734

About (2S)-N-[4-[1-(4-fluorophenyl)-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-N-[4-[1-(4-fluorophenyl)-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 68784734) has the molecular formula C34H37FN6O and a molecular weight of 564.71 g/mol. Its IUPAC name is (2S)-N-[4-[1-(4-fluorophenyl)-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[1-(4-fluorophenyl)-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 68784734
• Molecular Formula: C34H37FN6O
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.30
• IUPAC Name: (2S)-N-[4-[1-(4-fluorophenyl)-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(C2CCC(c3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)N2c2ccc(F)cc2)cc1)[C@@H]1CCCN1
• InChI: InChI=1S/C34H37FN6O/c35-25-11-15-27(16-12-25)41-31(23-7-5-22(6-8-23)30-21-38-33(40-30)28-3-1-19-36-28)17-18-32(41)24-9-13-26(14-10-24)39-34(42)29-4-2-20-37-29/h5-16,21,28-29,31-32,36-37H,1-4,17-20H2,(H,38,40)(H,39,42)/t28?,29-,31?,32?/m0/s1
• InChIKey: KESHOAYIUOGKMV-HSFJSRDGSA-N
• XLogP: 6.41
• TPSA: 85.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[1-(4-fluorophenyl)-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-[1-(4-fluorophenyl)-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide (CID 68784734) is (2S)-N-[4-[1-(4-fluorophenyl)-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-[1-(4-fluorophenyl)-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-[1-(4-fluorophenyl)-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(C2CCC(c3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)N2c2ccc(F)cc2)cc1)[C@@H]1CCCN1.

What is the InChIKey of (2S)-N-[4-[1-(4-fluorophenyl)-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is KESHOAYIUOGKMV-HSFJSRDGSA-N. The full InChI is InChI=1S/C34H37FN6O/c35-25-11-15-27(16-12-25)41-31(23-7-5-22(6-8-23)30-21-38-33(40-30)28-3-1-19-36-28)17-18-32(41)24-9-13-26(14-10-24)39-34(42)29-4-2-20-37-29/h5-16,21,28-29,31-32,36-37H,1-4,17-20H2,(H,38,40)(H,39,42)/t28?,29-,31?,32?/m0/s1.

What are the key properties of (2S)-N-[4-[1-(4-fluorophenyl)-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide?

(2S)-N-[4-[1-(4-fluorophenyl)-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 564.71 g/mol, XLogP of 6.41, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[1-(4-fluorophenyl)-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 68784734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).