(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid

C30H37FN4O2 — CID 5276936

About (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 5276936) has the molecular formula C30H37FN4O2 and a molecular weight of 504.65 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
• PubChem CID: 5276936
• Molecular Formula: C30H37FN4O2
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.29
• IUPAC Name: (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
• SMILES: O=C(O)[C@@H](CC1CCC1)N1CC(CN2CCC(c3cnc4ccccn34)CC2)[C@@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C30H37FN4O2/c31-25-8-4-7-23(16-25)26-20-34(27(30(36)37)15-21-5-3-6-21)19-24(26)18-33-13-10-22(11-14-33)28-17-32-29-9-1-2-12-35(28)29/h1-2,4,7-9,12,16-17,21-22,24,26-27H,3,5-6,10-11,13-15,18-20H2,(H,36,37)/t24?,26-,27-/m1/s1
• InChIKey: PEOZESLDPFYTRU-HUHKAINZSA-N
• XLogP: 5.01
• TPSA: 61.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?

The IUPAC name of (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid (CID 5276936) is (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid is O=C(O)[C@@H](CC1CCC1)N1CC(CN2CCC(c3cnc4ccccn34)CC2)[C@@H](c2cccc(F)c2)C1.

What is the InChIKey of (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?

The InChIKey is PEOZESLDPFYTRU-HUHKAINZSA-N. The full InChI is InChI=1S/C30H37FN4O2/c31-25-8-4-7-23(16-25)26-20-34(27(30(36)37)15-21-5-3-6-21)19-24(26)18-33-13-10-22(11-14-33)28-17-32-29-9-1-2-12-35(28)29/h1-2,4,7-9,12,16-17,21-22,24,26-27H,3,5-6,10-11,13-15,18-20H2,(H,36,37)/t24?,26-,27-/m1/s1.

What are the key properties of (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?

(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 504.65 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 5276936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).