3-cyclobutyl-2-[3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid

C32H41FN4O2 — CID 20664508

About 3-cyclobutyl-2-[3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid

3-cyclobutyl-2-[3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 20664508) has the molecular formula C32H41FN4O2 and a molecular weight of 532.70 g/mol. Its IUPAC name is 3-cyclobutyl-2-[3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclobutyl-2-[3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
• PubChem CID: 20664508
• Molecular Formula: C32H41FN4O2
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.32
• IUPAC Name: 3-cyclobutyl-2-[3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
• SMILES: Cc1cccc(C2CN(C(CC3CCC3)C(=O)O)CC2CN2CCC(c3cnc4cc(C)c(F)cn34)CC2)c1
• InChI: InChI=1S/C32H41FN4O2/c1-21-5-3-8-25(13-21)27-19-36(29(32(38)39)15-23-6-4-7-23)18-26(27)17-35-11-9-24(10-12-35)30-16-34-31-14-22(2)28(33)20-37(30)31/h3,5,8,13-14,16,20,23-24,26-27,29H,4,6-7,9-12,15,17-19H2,1-2H3,(H,38,39)
• InChIKey: RKJNOLKWDIRLNM-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 61.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?

The IUPAC name of 3-cyclobutyl-2-[3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid (CID 20664508) is 3-cyclobutyl-2-[3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for 3-cyclobutyl-2-[3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for 3-cyclobutyl-2-[3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid is Cc1cccc(C2CN(C(CC3CCC3)C(=O)O)CC2CN2CCC(c3cnc4cc(C)c(F)cn34)CC2)c1.

What is the InChIKey of 3-cyclobutyl-2-[3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?

The InChIKey is RKJNOLKWDIRLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN4O2/c1-21-5-3-8-25(13-21)27-19-36(29(32(38)39)15-23-6-4-7-23)18-26(27)17-35-11-9-24(10-12-35)30-16-34-31-14-22(2)28(33)20-37(30)31/h3,5,8,13-14,16,20,23-24,26-27,29H,4,6-7,9-12,15,17-19H2,1-2H3,(H,38,39).

What are the key properties of 3-cyclobutyl-2-[3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?

3-cyclobutyl-2-[3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 532.70 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-2-[3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 20664508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).