3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid

C16H13BrClN3O2 — CID 22387900

IUPAC3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCc1cc(C(=O)O)nc2c1nc(C)n2Cc1ccc(Br)cc1Cl
InChIInChI=1S/C16H13BrClN3O2/c1-8-5-13(16(22)23)20-15-14(8)19-9(2)21(15)7-10-3-4-11(17)6-12(10)18/h3-6H,7H2,1-2H3,(H,22,23)
InChIKeyFPOOMBGUAGPQKN-UHFFFAOYSA-N
MW394.66 g/mol
LogP4.21
Rot. Bonds3

About 3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid

3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 22387900) has the molecular formula C16H13BrClN3O2 and a molecular weight of 394.66 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID22387900
Molecular FormulaC16H13BrClN3O2
Molecular Weight394.66 g/mol
Exact Mass392.99
IUPAC Name3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCc1cc(C(=O)O)nc2c1nc(C)n2Cc1ccc(Br)cc1Cl
InChIInChI=1S/C16H13BrClN3O2/c1-8-5-13(16(22)23)20-15-14(8)19-9(2)21(15)7-10-3-4-11(17)6-12(10)18/h3-6H,7H2,1-2H3,(H,22,23)
InChIKeyFPOOMBGUAGPQKN-UHFFFAOYSA-N
XLogP4.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.66
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium;3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide;hydride
CID 173206807
3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 22387772
methyl 3-[(4-bromo-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
CID 22387749
methyl 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate
CID 22388324
methyl 3-[(2-chloro-4-ethoxyphenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate
CID 22388000
N-(benzenesulfonyl)-3-[(4-bromo-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388532
3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485070
3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 22388248
3-[(4-acetamido-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 22387854
3-[(4-chloro-2-methylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 22388375
3-[(4-benzylsulfanyl-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 22388341
3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 22387747

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid (CID 22387900) is 3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid is Cc1cc(C(=O)O)nc2c1nc(C)n2Cc1ccc(Br)cc1Cl.
What is the InChIKey of 3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is FPOOMBGUAGPQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3O2/c1-8-5-13(16(22)23)20-15-14(8)19-9(2)21(15)7-10-3-4-11(17)6-12(10)18/h3-6H,7H2,1-2H3,(H,22,23).
What are the key properties of 3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid?
3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 394.66 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 22387900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).