4-[4-[3-cyano-5-[1-(5-fluoro-2-pyridinyl)propoxy]imidazo[1,2-a]pyridin-7-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylic acid

C25H25FN8O3 — CID 175493751

About 4-[4-[3-cyano-5-[1-(5-fluoro-2-pyridinyl)propoxy]imidazo[1,2-a]pyridin-7-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylic acid

4-[4-[3-cyano-5-[1-(5-fluoro-2-pyridinyl)propoxy]imidazo[1,2-a]pyridin-7-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 175493751) has the molecular formula C25H25FN8O3 and a molecular weight of 504.53 g/mol. Its IUPAC name is 4-[4-[3-cyano-5-[1-(5-fluoro-2-pyridinyl)propoxy]imidazo[1,2-a]pyridin-7-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[3-cyano-5-[1-(5-fluoro-2-pyridinyl)propoxy]imidazo[1,2-a]pyridin-7-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylic acid
• PubChem CID: 175493751
• Molecular Formula: C25H25FN8O3
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.20
• IUPAC Name: 4-[4-[3-cyano-5-[1-(5-fluoro-2-pyridinyl)propoxy]imidazo[1,2-a]pyridin-7-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylic acid
• SMILES: CCC(Oc1cc(-c2nnn(C3CCN(C(=O)O)CC3)c2C)cc2ncc(C#N)n12)c1ccc(F)cn1
• InChI: InChI=1S/C25H25FN8O3/c1-3-21(20-5-4-17(26)13-28-20)37-23-11-16(10-22-29-14-19(12-27)33(22)23)24-15(2)34(31-30-24)18-6-8-32(9-7-18)25(35)36/h4-5,10-11,13-14,18,21H,3,6-9H2,1-2H3,(H,35,36)
• InChIKey: WWXRODDHQMAZSS-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 134.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-cyano-5-[1-(5-fluoro-2-pyridinyl)propoxy]imidazo[1,2-a]pyridin-7-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[3-cyano-5-[1-(5-fluoro-2-pyridinyl)propoxy]imidazo[1,2-a]pyridin-7-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylic acid (CID 175493751) is 4-[4-[3-cyano-5-[1-(5-fluoro-2-pyridinyl)propoxy]imidazo[1,2-a]pyridin-7-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[3-cyano-5-[1-(5-fluoro-2-pyridinyl)propoxy]imidazo[1,2-a]pyridin-7-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[3-cyano-5-[1-(5-fluoro-2-pyridinyl)propoxy]imidazo[1,2-a]pyridin-7-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylic acid is CCC(Oc1cc(-c2nnn(C3CCN(C(=O)O)CC3)c2C)cc2ncc(C#N)n12)c1ccc(F)cn1.

What is the InChIKey of 4-[4-[3-cyano-5-[1-(5-fluoro-2-pyridinyl)propoxy]imidazo[1,2-a]pyridin-7-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylic acid?

The InChIKey is WWXRODDHQMAZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O3/c1-3-21(20-5-4-17(26)13-28-20)37-23-11-16(10-22-29-14-19(12-27)33(22)23)24-15(2)34(31-30-24)18-6-8-32(9-7-18)25(35)36/h4-5,10-11,13-14,18,21H,3,6-9H2,1-2H3,(H,35,36).

What are the key properties of 4-[4-[3-cyano-5-[1-(5-fluoro-2-pyridinyl)propoxy]imidazo[1,2-a]pyridin-7-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylic acid?

4-[4-[3-cyano-5-[1-(5-fluoro-2-pyridinyl)propoxy]imidazo[1,2-a]pyridin-7-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 504.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-cyano-5-[1-(5-fluoro-2-pyridinyl)propoxy]imidazo[1,2-a]pyridin-7-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175493751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).