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

C₂₆H₂₅ClFN₅O₃ — CID 139208515

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 139208515) has the molecular formula C₂₆H₂₅ClFN₅O₃ and a molecular weight of 509.97 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-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-methylimidazo[4,5-b]pyridine-6-carboxylic acid
• PubChem CID: 139208515
• Molecular Formula: C₂₆H₂₅ClFN₅O₃
• Molecular Weight: 509.97 g/mol
• Exact Mass: 509.16
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine-6-carboxylic acid
• SMILES: Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ncc(C(=O)O)cc21
• InChI: InChI=1S/C26H25ClFN5O3/c1-32-22-11-18(26(34)35)13-29-25(22)31-23(32)14-33-9-7-16(8-10-33)21-3-2-4-24(30-21)36-15-17-5-6-19(27)12-20(17)28/h2-6,11-13,16H,7-10,14-15H2,1H3,(H,34,35)
• InChIKey: CLPPFFXIVOGIGL-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.97
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-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-methylimidazo[4,5-b]pyridine-6-carboxylic acid (CID 139208515) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-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-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-methylimidazo[4,5-b]pyridine-6-carboxylic acid is Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ncc(C(=O)O)cc21.

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

The InChIKey is CLPPFFXIVOGIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O3/c1-32-22-11-18(26(34)35)13-29-25(22)31-23(32)14-33-9-7-16(8-10-33)21-3-2-4-24(30-21)36-15-17-5-6-19(27)12-20(17)28/h2-6,11-13,16H,7-10,14-15H2,1H3,(H,34,35).

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 509.97 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylimidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 139208515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139208515 — identifiers, structure, computed properties (public domain)

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