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

C16H11ClF3N3O2 — CID 22388017

IUPAC3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)nc2n1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H11ClF3N3O2/c1-8-21-12-4-5-13(15(24)25)22-14(12)23(8)7-9-2-3-10(6-11(9)17)16(18,19)20/h2-6H,7H2,1H3,(H,24,25)
InChIKeyUNICWUUZFYVCQW-UHFFFAOYSA-N
MW369.73 g/mol
LogP4.16
Rot. Bonds3

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

3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 22388017) has the molecular formula C16H11ClF3N3O2 and a molecular weight of 369.73 g/mol. Its IUPAC name is 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID22388017
Molecular FormulaC16H11ClF3N3O2
Molecular Weight369.73 g/mol
Exact Mass369.05
IUPAC Name3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)nc2n1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H11ClF3N3O2/c1-8-21-12-4-5-13(15(24)25)22-14(12)23(8)7-9-2-3-10(6-11(9)17)16(18,19)20/h2-6H,7H2,1H3,(H,24,25)
InChIKeyUNICWUUZFYVCQW-UHFFFAOYSA-N
XLogP4.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 54.16
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-(trifluoromethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid (CID 22388017) is 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid is Cc1nc2ccc(C(=O)O)nc2n1Cc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is UNICWUUZFYVCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2/c1-8-21-12-4-5-13(15(24)25)22-14(12)23(8)7-9-2-3-10(6-11(9)17)16(18,19)20/h2-6H,7H2,1H3,(H,24,25).
What are the key properties of 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 369.73 g/mol, XLogP of 4.16, 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-(trifluoromethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 22388017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).