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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[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
SMILESO=C(O)c1cnc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(CC(F)(F)F)c2c1
InChIInChI=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)
InChIKeyQKUNULQVFWGNFO-UHFFFAOYSA-N
MW577.97 g/mol
LogP5.84
Rot. Bonds8

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 Name2-[[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 CID139208525
Molecular FormulaC27H24ClF4N5O3
Molecular Weight577.97 g/mol
Exact Mass577.15
IUPAC Name2-[[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
SMILESO=C(O)c1cnc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(CC(F)(F)F)c2c1
InChIInChI=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)
InChIKeyQKUNULQVFWGNFO-UHFFFAOYSA-N
XLogP5.84
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.97
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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).

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