2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(cyclobutylmethyl)imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid

C29H30FN7O3 — CID 162517516

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(cyclobutylmethyl)imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(cyclobutylmethyl)imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid (PubChem CID 162517516) has the molecular formula C29H30FN7O3 and a molecular weight of 543.60 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(cyclobutylmethyl)imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(cyclobutylmethyl)imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid
• PubChem CID: 162517516
• Molecular Formula: C29H30FN7O3
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.24
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(cyclobutylmethyl)imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ncc(C(=O)O)n5n4CC4CCC4)CC3)n2)c(F)c1
• InChI: InChI=1S/C29H30FN7O3/c30-23-13-20(14-31)7-8-22(23)18-40-27-6-2-5-24(33-27)21-9-11-35(12-10-21)17-26-34-29-32-15-25(28(38)39)37(29)36(26)16-19-3-1-4-19/h2,5-8,13,15,19,21H,1,3-4,9-12,16-18H2,(H,38,39)
• InChIKey: OLHPRMBHGZDIME-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 121.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(cyclobutylmethyl)imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(cyclobutylmethyl)imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid (CID 162517516) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(cyclobutylmethyl)imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(cyclobutylmethyl)imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(cyclobutylmethyl)imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid is N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ncc(C(=O)O)n5n4CC4CCC4)CC3)n2)c(F)c1.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(cyclobutylmethyl)imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid?

The InChIKey is OLHPRMBHGZDIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O3/c30-23-13-20(14-31)7-8-22(23)18-40-27-6-2-5-24(33-27)21-9-11-35(12-10-21)17-26-34-29-32-15-25(28(38)39)37(29)36(26)16-19-3-1-4-19/h2,5-8,13,15,19,21H,1,3-4,9-12,16-18H2,(H,38,39).

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(cyclobutylmethyl)imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(cyclobutylmethyl)imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid has a molecular weight of 543.60 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(cyclobutylmethyl)imidazo[1,2-b][1,2,4]triazole-6-carboxylic acid is sourced from PubChem (CID 162517516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).