3-(oxetan-2-ylmethyl)-2-[[4-[[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C30H30F3N5O4 — CID 167388798

About 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

3-(oxetan-2-ylmethyl)-2-[[4-[[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 167388798) has the molecular formula C30H30F3N5O4 and a molecular weight of 581.60 g/mol. Its IUPAC name is 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 167388798
• Molecular Formula: C30H30F3N5O4
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.22
• IUPAC Name: 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(Cc5ccc(C(F)(F)F)cc5)n4)CC3)n(CC3CCO3)c2n1
• InChI: InChI=1S/C30H30F3N5O4/c31-30(32,33)20-6-4-19(5-7-20)16-21-2-1-3-27(34-21)42-22-10-13-37(14-11-22)18-26-35-24-8-9-25(29(39)40)36-28(24)38(26)17-23-12-15-41-23/h1-9,22-23H,10-18H2,(H,39,40)
• InChIKey: LIERJXFVUIQKPV-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 167388798) is 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(Cc5ccc(C(F)(F)F)cc5)n4)CC3)n(CC3CCO3)c2n1.

What is the InChIKey of 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is LIERJXFVUIQKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O4/c31-30(32,33)20-6-4-19(5-7-20)16-21-2-1-3-27(34-21)42-22-10-13-37(14-11-22)18-26-35-24-8-9-25(29(39)40)36-28(24)38(26)17-23-12-15-41-23/h1-9,22-23H,10-18H2,(H,39,40).

What are the key properties of 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

3-(oxetan-2-ylmethyl)-2-[[4-[[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 581.60 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 167388798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).