3-[7-(4,4-difluoropiperidin-1-yl)-6-[[2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid

C25H24F2N6O4 — CID 155483872

About 3-[7-(4,4-difluoropiperidin-1-yl)-6-[[2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid

3-[7-(4,4-difluoropiperidin-1-yl)-6-[[2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid (PubChem CID 155483872) has the molecular formula C25H24F2N6O4 and a molecular weight of 510.50 g/mol. Its IUPAC name is 3-[7-(4,4-difluoropiperidin-1-yl)-6-[[2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-(4,4-difluoropiperidin-1-yl)-6-[[2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid
• PubChem CID: 155483872
• Molecular Formula: C25H24F2N6O4
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.18
• IUPAC Name: 3-[7-(4,4-difluoropiperidin-1-yl)-6-[[2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid
• SMILES: Cc1cc(-c2nc(C(=O)Nc3cn4cc(CCC(=O)O)nc4cc3N3CCC(F)(F)CC3)co2)ccn1
• InChI: InChI=1S/C25H24F2N6O4/c1-15-10-16(4-7-28-15)24-31-19(14-37-24)23(36)30-18-13-33-12-17(2-3-22(34)35)29-21(33)11-20(18)32-8-5-25(26,27)6-9-32/h4,7,10-14H,2-3,5-6,8-9H2,1H3,(H,30,36)(H,34,35)
• InChIKey: CAUQKXAYRSNOJW-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 125.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4,4-difluoropiperidin-1-yl)-6-[[2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid?

The IUPAC name of 3-[7-(4,4-difluoropiperidin-1-yl)-6-[[2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid (CID 155483872) is 3-[7-(4,4-difluoropiperidin-1-yl)-6-[[2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid.

What is the SMILES notation for 3-[7-(4,4-difluoropiperidin-1-yl)-6-[[2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid?

The canonical SMILES for 3-[7-(4,4-difluoropiperidin-1-yl)-6-[[2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid is Cc1cc(-c2nc(C(=O)Nc3cn4cc(CCC(=O)O)nc4cc3N3CCC(F)(F)CC3)co2)ccn1.

What is the InChIKey of 3-[7-(4,4-difluoropiperidin-1-yl)-6-[[2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid?

The InChIKey is CAUQKXAYRSNOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O4/c1-15-10-16(4-7-28-15)24-31-19(14-37-24)23(36)30-18-13-33-12-17(2-3-22(34)35)29-21(33)11-20(18)32-8-5-25(26,27)6-9-32/h4,7,10-14H,2-3,5-6,8-9H2,1H3,(H,30,36)(H,34,35).

What are the key properties of 3-[7-(4,4-difluoropiperidin-1-yl)-6-[[2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid?

3-[7-(4,4-difluoropiperidin-1-yl)-6-[[2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid has a molecular weight of 510.50 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(4,4-difluoropiperidin-1-yl)-6-[[2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid is sourced from PubChem (CID 155483872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).