(2R)-3-cyclobutyl-2-[(4S)-3-[[4-(7-ethylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

C32H41FN4O2 — CID 5276946

About (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(7-ethylimidazo[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-(7-ethylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 5276946) has the molecular formula C32H41FN4O2 and a molecular weight of 532.70 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(7-ethylimidazo[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-(7-ethylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
• PubChem CID: 5276946
• Molecular Formula: C32H41FN4O2
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.32
• IUPAC Name: (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(7-ethylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
• SMILES: CCc1ccn2c(C3CCN(CC4CN([C@H](CC5CCC5)C(=O)O)C[C@@H]4c4cccc(F)c4)CC3)cnc2c1
• InChI: InChI=1S/C32H41FN4O2/c1-2-22-9-14-37-30(18-34-31(37)16-22)24-10-12-35(13-11-24)19-26-20-36(29(32(38)39)15-23-5-3-6-23)21-28(26)25-7-4-8-27(33)17-25/h4,7-9,14,16-18,23-24,26,28-29H,2-3,5-6,10-13,15,19-21H2,1H3,(H,38,39)/t26?,28-,29-/m1/s1
• InChIKey: XHIDYJZGPCURNT-UDBPPPDTSA-N
• XLogP: 5.57
• TPSA: 61.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	5.57
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-(7-ethylimidazo[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-(7-ethylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (CID 5276946) is (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(7-ethylimidazo[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-(7-ethylimidazo[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-(7-ethylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is CCc1ccn2c(C3CCN(CC4CN([C@H](CC5CCC5)C(=O)O)C[C@@H]4c4cccc(F)c4)CC3)cnc2c1.

What is the InChIKey of (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(7-ethylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

The InChIKey is XHIDYJZGPCURNT-UDBPPPDTSA-N. The full InChI is InChI=1S/C32H41FN4O2/c1-2-22-9-14-37-30(18-34-31(37)16-22)24-10-12-35(13-11-24)19-26-20-36(29(32(38)39)15-23-5-3-6-23)21-28(26)25-7-4-8-27(33)17-25/h4,7-9,14,16-18,23-24,26,28-29H,2-3,5-6,10-13,15,19-21H2,1H3,(H,38,39)/t26?,28-,29-/m1/s1.

What are the key properties of (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(7-ethylimidazo[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-(7-ethylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 532.70 g/mol, XLogP of 5.57, 9 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-(7-ethylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 5276946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).