2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid

C26H22BrN3O3 — CID 67824757

IUPAC2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(-c3ccccc3C(=O)O)oc(Br)c2c1
InChIInChI=1S/C26H22BrN3O3/c1-4-21-29-22-14(2)11-15(3)28-25(22)30(21)13-16-9-10-18-20(12-16)24(27)33-23(18)17-7-5-6-8-19(17)26(31)32/h5-12H,4,13H2,1-3H3,(H,31,32)
InChIKeyCEMGYLFNJGDKAL-UHFFFAOYSA-N
MW504.38 g/mol
LogP6.53
Rot. Bonds5

About 2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid

2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid (PubChem CID 67824757) has the molecular formula C26H22BrN3O3 and a molecular weight of 504.38 g/mol. Its IUPAC name is 2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid
PubChem CID67824757
Molecular FormulaC26H22BrN3O3
Molecular Weight504.38 g/mol
Exact Mass503.08
IUPAC Name2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(-c3ccccc3C(=O)O)oc(Br)c2c1
InChIInChI=1S/C26H22BrN3O3/c1-4-21-29-22-14(2)11-15(3)28-25(22)30(21)13-16-9-10-18-20(12-16)24(27)33-23(18)17-7-5-6-8-19(17)26(31)32/h5-12H,4,13H2,1-3H3,(H,31,32)
InChIKeyCEMGYLFNJGDKAL-UHFFFAOYSA-N
XLogP6.53
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid?
The IUPAC name of 2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid (CID 67824757) is 2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid?
The canonical SMILES for 2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(-c3ccccc3C(=O)O)oc(Br)c2c1.
What is the InChIKey of 2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid?
The InChIKey is CEMGYLFNJGDKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O3/c1-4-21-29-22-14(2)11-15(3)28-25(22)30(21)13-16-9-10-18-20(12-16)24(27)33-23(18)17-7-5-6-8-19(17)26(31)32/h5-12H,4,13H2,1-3H3,(H,31,32).
What are the key properties of 2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid?
2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid has a molecular weight of 504.38 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid is sourced from PubChem (CID 67824757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).