3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid

C20H11BrN4O3 — CID 2922185

IUPAC3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
SMILESN#CC(=Cc1ccc(-c2cccc(C(=O)O)c2)o1)c1nc2ncc(Br)cc2[nH]1
InChIInChI=1S/C20H11BrN4O3/c21-14-8-16-19(23-10-14)25-18(24-16)13(9-22)7-15-4-5-17(28-15)11-2-1-3-12(6-11)20(26)27/h1-8,10H,(H,26,27)(H,23,24,25)
InChIKeyLXMWWSMGNHKVET-UHFFFAOYSA-N
MW435.24 g/mol
LogP4.74
Rot. Bonds4

About 3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid

3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid (PubChem CID 2922185) has the molecular formula C20H11BrN4O3 and a molecular weight of 435.24 g/mol. Its IUPAC name is 3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
PubChem CID2922185
Molecular FormulaC20H11BrN4O3
Molecular Weight435.24 g/mol
Exact Mass434.00
IUPAC Name3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
SMILESN#CC(=Cc1ccc(-c2cccc(C(=O)O)c2)o1)c1nc2ncc(Br)cc2[nH]1
InChIInChI=1S/C20H11BrN4O3/c21-14-8-16-19(23-10-14)25-18(24-16)13(9-22)7-15-4-5-17(28-15)11-2-1-3-12(6-11)20(26)27/h1-8,10H,(H,26,27)(H,23,24,25)
InChIKeyLXMWWSMGNHKVET-UHFFFAOYSA-N
XLogP4.74
TPSA115.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.24
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 5286533
2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[5-(2-bromophenyl)furan-2-yl]prop-2-enenitrile
CID 3520759
prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 50886930
2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 135413282
3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 926440
2-chloro-5-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid
CID 3385132
2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride
CID 171151405
3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid
CID 4518362
4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid
CID 3968759
4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid
CID 3804584
3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135399275
(E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile
CID 6072797

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid (CID 2922185) is 3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid is N#CC(=Cc1ccc(-c2cccc(C(=O)O)c2)o1)c1nc2ncc(Br)cc2[nH]1.
What is the InChIKey of 3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
The InChIKey is LXMWWSMGNHKVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrN4O3/c21-14-8-16-19(23-10-14)25-18(24-16)13(9-22)7-15-4-5-17(28-15)11-2-1-3-12(6-11)20(26)27/h1-8,10H,(H,26,27)(H,23,24,25).
What are the key properties of 3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid has a molecular weight of 435.24 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 2922185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).