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

C28H29ClFN5O4 — CID 139208526

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 139208526) has the molecular formula C28H29ClFN5O4 and a molecular weight of 554.02 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 139208526
• Molecular Formula: C28H29ClFN5O4
• Molecular Weight: 554.02 g/mol
• Exact Mass: 553.19
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)nc21
• InChI: InChI=1S/C28H29ClFN5O4/c1-38-14-13-35-25(31-23-7-8-24(28(36)37)33-27(23)35)16-34-11-9-18(10-12-34)22-3-2-4-26(32-22)39-17-19-5-6-20(29)15-21(19)30/h2-8,15,18H,9-14,16-17H2,1H3,(H,36,37)
• InChIKey: FMMWNOMKDZJRON-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.02
LogP ≤ 5	4.92
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-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 139208526) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)nc21.

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

The InChIKey is FMMWNOMKDZJRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O4/c1-38-14-13-35-25(31-23-7-8-24(28(36)37)33-27(23)35)16-34-11-9-18(10-12-34)22-3-2-4-26(32-22)39-17-19-5-6-20(29)15-21(19)30/h2-8,15,18H,9-14,16-17H2,1H3,(H,36,37).

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 554.02 g/mol, XLogP of 4.92, 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]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 139208526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).