3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid

C20H16BrN3O2 — CID 22387772

IUPAC3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCc1cc(C(=O)O)nc2c1nc(C)n2Cc1ccc2ccccc2c1Br
InChIInChI=1S/C20H16BrN3O2/c1-11-9-16(20(25)26)23-19-18(11)22-12(2)24(19)10-14-8-7-13-5-3-4-6-15(13)17(14)21/h3-9H,10H2,1-2H3,(H,25,26)
InChIKeyDOPRADUIKMAGEM-UHFFFAOYSA-N
MW410.27 g/mol
LogP4.71
Rot. Bonds3

About 3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid

3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 22387772) has the molecular formula C20H16BrN3O2 and a molecular weight of 410.27 g/mol. Its IUPAC name is 3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID22387772
Molecular FormulaC20H16BrN3O2
Molecular Weight410.27 g/mol
Exact Mass409.04
IUPAC Name3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCc1cc(C(=O)O)nc2c1nc(C)n2Cc1ccc2ccccc2c1Br
InChIInChI=1S/C20H16BrN3O2/c1-11-9-16(20(25)26)23-19-18(11)22-12(2)24(19)10-14-8-7-13-5-3-4-6-15(13)17(14)21/h3-9H,10H2,1-2H3,(H,25,26)
InChIKeyDOPRADUIKMAGEM-UHFFFAOYSA-N
XLogP4.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid (CID 22387772) is 3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid is Cc1cc(C(=O)O)nc2c1nc(C)n2Cc1ccc2ccccc2c1Br.
What is the InChIKey of 3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is DOPRADUIKMAGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2/c1-11-9-16(20(25)26)23-19-18(11)22-12(2)24(19)10-14-8-7-13-5-3-4-6-15(13)17(14)21/h3-9H,10H2,1-2H3,(H,25,26).
What are the key properties of 3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid?
3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 410.27 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 22387772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).