2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid

C29H31ClFN5O4 — CID 139208521

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 139208521) has the molecular formula C29H31ClFN5O4 and a molecular weight of 568.05 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[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]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid
• PubChem CID: 139208521
• Molecular Formula: C29H31ClFN5O4
• Molecular Weight: 568.05 g/mol
• Exact Mass: 567.20
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid
• SMILES: COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ncc(C(=O)O)c(C)c21
• InChI: InChI=1S/C29H31ClFN5O4/c1-18-22(29(37)38)15-32-28-27(18)36(12-13-39-2)25(34-28)16-35-10-8-19(9-11-35)24-4-3-5-26(33-24)40-17-20-6-7-21(30)14-23(20)31/h3-7,14-15,19H,8-13,16-17H2,1-2H3,(H,37,38)
• InChIKey: OZTAFVATPSCQSF-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.05
LogP ≤ 5	5.23
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]-1-(2-methoxyethyl)-7-methylimidazo[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]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid (CID 139208521) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[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]-1-(2-methoxyethyl)-7-methylimidazo[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]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid is COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ncc(C(=O)O)c(C)c21.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid?

The InChIKey is OZTAFVATPSCQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O4/c1-18-22(29(37)38)15-32-28-27(18)36(12-13-39-2)25(34-28)16-35-10-8-19(9-11-35)24-4-3-5-26(33-24)40-17-20-6-7-21(30)14-23(20)31/h3-7,14-15,19H,8-13,16-17H2,1-2H3,(H,37,38).

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 568.05 g/mol, XLogP of 5.23, 10 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]-1-(2-methoxyethyl)-7-methylimidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 139208521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).