(2R)-3-cyclobutyl-2-[(4S)-3-[[4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

C30H36F2N4O2 — CID 5276949

About (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclobutyl-2-[(4S)-3-[[4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 5276949) has the molecular formula C30H36F2N4O2 and a molecular weight of 522.64 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
• PubChem CID: 5276949
• Molecular Formula: C30H36F2N4O2
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.28
• IUPAC Name: (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
• SMILES: O=C(O)[C@@H](CC1CCC1)N1CC(CN2CCC(c3cnc4ccc(F)cn34)CC2)[C@@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C30H36F2N4O2/c31-24-6-2-5-22(14-24)26-19-35(27(30(37)38)13-20-3-1-4-20)17-23(26)16-34-11-9-21(10-12-34)28-15-33-29-8-7-25(32)18-36(28)29/h2,5-8,14-15,18,20-21,23,26-27H,1,3-4,9-13,16-17,19H2,(H,37,38)/t23?,26-,27-/m1/s1
• InChIKey: LBWYDRIRXZIEHB-NQZVWMNDSA-N
• XLogP: 5.15
• TPSA: 61.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

The IUPAC name of (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (CID 5276949) is (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is O=C(O)[C@@H](CC1CCC1)N1CC(CN2CCC(c3cnc4ccc(F)cn34)CC2)[C@@H](c2cccc(F)c2)C1.

What is the InChIKey of (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

The InChIKey is LBWYDRIRXZIEHB-NQZVWMNDSA-N. The full InChI is InChI=1S/C30H36F2N4O2/c31-24-6-2-5-22(14-24)26-19-35(27(30(37)38)13-20-3-1-4-20)17-23(26)16-34-11-9-21(10-12-34)28-15-33-29-8-7-25(32)18-36(28)29/h2,5-8,14-15,18,20-21,23,26-27H,1,3-4,9-13,16-17,19H2,(H,37,38)/t23?,26-,27-/m1/s1.

What are the key properties of (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

(2R)-3-cyclobutyl-2-[(4S)-3-[[4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 522.64 g/mol, XLogP of 5.15, 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-[(4S)-3-[[4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 5276949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).