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

C27H24ClF4N5O3 — CID 139208525

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 139208525) has the molecular formula C27H24ClF4N5O3 and a molecular weight of 577.97 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)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]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine-6-carboxylic acid
• PubChem CID: 139208525
• Molecular Formula: C27H24ClF4N5O3
• Molecular Weight: 577.97 g/mol
• Exact Mass: 577.15
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine-6-carboxylic acid
• SMILES: O=C(O)c1cnc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(CC(F)(F)F)c2c1
• InChI: InChI=1S/C27H24ClF4N5O3/c28-19-5-4-17(20(29)11-19)14-40-24-3-1-2-21(34-24)16-6-8-36(9-7-16)13-23-35-25-22(37(23)15-27(30,31)32)10-18(12-33-25)26(38)39/h1-5,10-12,16H,6-9,13-15H2,(H,38,39)
• InChIKey: QKUNULQVFWGNFO-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.97
LogP ≤ 5	5.84
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-(2,2,2-trifluoroethyl)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]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine-6-carboxylic acid (CID 139208525) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)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]-1-(2,2,2-trifluoroethyl)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]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine-6-carboxylic acid is O=C(O)c1cnc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(CC(F)(F)F)c2c1.

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

The InChIKey is QKUNULQVFWGNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF4N5O3/c28-19-5-4-17(20(29)11-19)14-40-24-3-1-2-21(34-24)16-6-8-36(9-7-16)13-23-35-25-22(37(23)15-27(30,31)32)10-18(12-33-25)26(38)39/h1-5,10-12,16H,6-9,13-15H2,(H,38,39).

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 577.97 g/mol, XLogP of 5.84, 8 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-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 139208525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).