3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid

C15H11ClFN3O2 — CID 22388042

IUPAC3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)nc2n1Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H11ClFN3O2/c1-8-18-12-4-5-13(15(21)22)19-14(12)20(8)7-9-2-3-10(17)6-11(9)16/h2-6H,7H2,1H3,(H,21,22)
InChIKeyHUNPKZJKBGBWDH-UHFFFAOYSA-N
MW319.72 g/mol
LogP3.28
Rot. Bonds3

About 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid

3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 22388042) has the molecular formula C15H11ClFN3O2 and a molecular weight of 319.72 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID22388042
Molecular FormulaC15H11ClFN3O2
Molecular Weight319.72 g/mol
Exact Mass319.05
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)nc2n1Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H11ClFN3O2/c1-8-18-12-4-5-13(15(21)22)19-14(12)20(8)7-9-2-3-10(17)6-11(9)16/h2-6H,7H2,1H3,(H,21,22)
InChIKeyHUNPKZJKBGBWDH-UHFFFAOYSA-N
XLogP3.28
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid (CID 22388042) is 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid is Cc1nc2ccc(C(=O)O)nc2n1Cc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is HUNPKZJKBGBWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O2/c1-8-18-12-4-5-13(15(21)22)19-14(12)20(8)7-9-2-3-10(17)6-11(9)16/h2-6H,7H2,1H3,(H,21,22).
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 319.72 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 22388042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).