2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylic acid

C29H29ClFN5O4 — CID 170427945

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 170427945) has the molecular formula C29H29ClFN5O4 and a molecular weight of 566.03 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylic acid
• PubChem CID: 170427945
• Molecular Formula: C29H29ClFN5O4
• Molecular Weight: 566.03 g/mol
• Exact Mass: 565.19
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylic acid
• SMILES: O=C(O)c1cnc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2CC1CCO1
• InChI: InChI=1S/C29H29ClFN5O4/c30-21-5-4-19(23(31)13-21)17-40-27-3-1-2-24(34-27)18-6-9-35(10-7-18)16-26-33-25-12-20(29(37)38)14-32-28(25)36(26)15-22-8-11-39-22/h1-5,12-14,18,22H,6-11,15-17H2,(H,37,38)
• InChIKey: GKNSLNHRDXIGCG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.03
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylic acid (CID 170427945) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylic acid is O=C(O)c1cnc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2CC1CCO1.

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

The InChIKey is GKNSLNHRDXIGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O4/c30-21-5-4-19(23(31)13-21)17-40-27-3-1-2-24(34-27)18-6-9-35(10-7-18)16-26-33-25-12-20(29(37)38)14-32-28(25)36(26)15-22-8-11-39-22/h1-5,12-14,18,22H,6-11,15-17H2,(H,37,38).

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 566.03 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 170427945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).