3-[7-(4-carbamoylpiperidin-1-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid

C23H23F3N6O4 — CID 164822108

About 3-[7-(4-carbamoylpiperidin-1-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid

3-[7-(4-carbamoylpiperidin-1-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid (PubChem CID 164822108) has the molecular formula C23H23F3N6O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is 3-[7-(4-carbamoylpiperidin-1-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-(4-carbamoylpiperidin-1-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid
• PubChem CID: 164822108
• Molecular Formula: C23H23F3N6O4
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.17
• IUPAC Name: 3-[7-(4-carbamoylpiperidin-1-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid
• SMILES: NC(=O)C1CCN(c2cc3nc(CCC(=O)O)cn3cc2NC(=O)c2cccc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C23H23F3N6O4/c24-23(25,26)18-3-1-2-15(29-18)22(36)30-16-12-32-11-14(4-5-20(33)34)28-19(32)10-17(16)31-8-6-13(7-9-31)21(27)35/h1-3,10-13H,4-9H2,(H2,27,35)(H,30,36)(H,33,34)
• InChIKey: XWLUZJUVPWELNF-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 142.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-carbamoylpiperidin-1-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid?

The IUPAC name of 3-[7-(4-carbamoylpiperidin-1-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid (CID 164822108) is 3-[7-(4-carbamoylpiperidin-1-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid.

What is the SMILES notation for 3-[7-(4-carbamoylpiperidin-1-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid?

The canonical SMILES for 3-[7-(4-carbamoylpiperidin-1-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid is NC(=O)C1CCN(c2cc3nc(CCC(=O)O)cn3cc2NC(=O)c2cccc(C(F)(F)F)n2)CC1.

What is the InChIKey of 3-[7-(4-carbamoylpiperidin-1-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid?

The InChIKey is XWLUZJUVPWELNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O4/c24-23(25,26)18-3-1-2-15(29-18)22(36)30-16-12-32-11-14(4-5-20(33)34)28-19(32)10-17(16)31-8-6-13(7-9-31)21(27)35/h1-3,10-13H,4-9H2,(H2,27,35)(H,30,36)(H,33,34).

What are the key properties of 3-[7-(4-carbamoylpiperidin-1-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid?

3-[7-(4-carbamoylpiperidin-1-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid has a molecular weight of 504.47 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(4-carbamoylpiperidin-1-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoic acid is sourced from PubChem (CID 164822108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).