3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid

C17H13ClF3N3O2 — CID 22388057

IUPAC3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCc1cc(C(=O)O)nc2c1nc(C)n2Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H13ClF3N3O2/c1-8-5-13(16(25)26)23-15-14(8)22-9(2)24(15)7-10-3-4-11(6-12(10)18)17(19,20)21/h3-6H,7H2,1-2H3,(H,25,26)
InChIKeyCMWINBHXKCKARC-UHFFFAOYSA-N
MW383.76 g/mol
LogP4.47
Rot. Bonds3

About 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid

3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 22388057) has the molecular formula C17H13ClF3N3O2 and a molecular weight of 383.76 g/mol. Its IUPAC name is 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID22388057
Molecular FormulaC17H13ClF3N3O2
Molecular Weight383.76 g/mol
Exact Mass383.06
IUPAC Name3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCc1cc(C(=O)O)nc2c1nc(C)n2Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H13ClF3N3O2/c1-8-5-13(16(25)26)23-15-14(8)22-9(2)24(15)7-10-3-4-11(6-12(10)18)17(19,20)21/h3-6H,7H2,1-2H3,(H,25,26)
InChIKeyCMWINBHXKCKARC-UHFFFAOYSA-N
XLogP4.47
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 54.47
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]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid (CID 22388057) is 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid is Cc1cc(C(=O)O)nc2c1nc(C)n2Cc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is CMWINBHXKCKARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2/c1-8-5-13(16(25)26)23-15-14(8)22-9(2)24(15)7-10-3-4-11(6-12(10)18)17(19,20)21/h3-6H,7H2,1-2H3,(H,25,26).
What are the key properties of 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid?
3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 383.76 g/mol, XLogP of 4.47, 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]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 22388057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).