2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-6-carboxylic acid

C29H29FN6O4 — CID 166913322

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-6-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-6-carboxylic acid (PubChem CID 166913322) has the molecular formula C29H29FN6O4 and a molecular weight of 544.59 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-6-carboxylic acid
• PubChem CID: 166913322
• Molecular Formula: C29H29FN6O4
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.22
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-6-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(C3CCN(Cc4cn5cc(C(=O)O)nc5n4CC4CCO4)CC3)n2)c(F)c1
• InChI: InChI=1S/C29H29FN6O4/c30-24-12-19(13-31)4-5-21(24)18-40-27-3-1-2-25(32-27)20-6-9-34(10-7-20)14-22-15-35-17-26(28(37)38)33-29(35)36(22)16-23-8-11-39-23/h1-5,12,15,17,20,23H,6-11,14,16,18H2,(H,37,38)
• InChIKey: NUVXLQJKQWLUOU-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 117.91 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	544.59
LogP ≤ 5	3.99
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-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-6-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-6-carboxylic acid (CID 166913322) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-6-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-6-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-6-carboxylic acid is N#Cc1ccc(COc2cccc(C3CCN(Cc4cn5cc(C(=O)O)nc5n4CC4CCO4)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-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-6-carboxylic acid?

The InChIKey is NUVXLQJKQWLUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O4/c30-24-12-19(13-31)4-5-21(24)18-40-27-3-1-2-25(32-27)20-6-9-34(10-7-20)14-22-15-35-17-26(28(37)38)33-29(35)36(22)16-23-8-11-39-23/h1-5,12,15,17,20,23H,6-11,14,16,18H2,(H,37,38).

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-6-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-6-carboxylic acid has a molecular weight of 544.59 g/mol, XLogP of 3.99, 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-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-6-carboxylic acid is sourced from PubChem (CID 166913322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).