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

C29H30ClN5O4 — CID 167388725

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

2-[[4-[[6-[(2-chlorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 167388725) has the molecular formula C29H30ClN5O4 and a molecular weight of 548.04 g/mol. Its IUPAC name is 2-[[4-[[6-[(2-chlorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[6-[(2-chlorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 167388725
• Molecular Formula: C29H30ClN5O4
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.20
• IUPAC Name: 2-[[4-[[6-[(2-chlorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(Cc5ccccc5Cl)n4)CC3)n(C[C@@H]3CCO3)c2n1
• InChI: InChI=1S/C29H30ClN5O4/c30-23-6-2-1-4-19(23)16-20-5-3-7-27(31-20)39-21-10-13-34(14-11-21)18-26-32-24-8-9-25(29(36)37)33-28(24)35(26)17-22-12-15-38-22/h1-9,21-22H,10-18H2,(H,36,37)/t22-/m0/s1
• InChIKey: QWCWPMMZDNHYFB-QFIPXVFZSA-N
• XLogP: 4.60
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[6-[(2-chlorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 167388725) is 2-[[4-[[6-[(2-chlorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[[6-[(2-chlorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(Cc5ccccc5Cl)n4)CC3)n(C[C@@H]3CCO3)c2n1.

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

The InChIKey is QWCWPMMZDNHYFB-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H30ClN5O4/c30-23-6-2-1-4-19(23)16-20-5-3-7-27(31-20)39-21-10-13-34(14-11-21)18-26-32-24-8-9-25(29(36)37)33-28(24)35(26)17-22-12-15-38-22/h1-9,21-22H,10-18H2,(H,36,37)/t22-/m0/s1.

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

2-[[4-[[6-[(2-chlorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 548.04 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[6-[(2-chlorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 167388725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).