(E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile

C19H17BrN4O2 — CID 6072797

IUPAC(E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(\C#N)c2nc3ncc(Br)cc3[nH]2)cc1OCC
InChIInChI=1S/C19H17BrN4O2/c1-3-25-16-6-5-12(8-17(16)26-4-2)7-13(10-21)18-23-15-9-14(20)11-22-19(15)24-18/h5-9,11H,3-4H2,1-2H3,(H,22,23,24)/b13-7+
InChIKeyYXFAHFMQCJTZAC-NTUHNPAUSA-N
MW413.28 g/mol
LogP4.58
Rot. Bonds6

About (E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile

(E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile (PubChem CID 6072797) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is (E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile
PubChem CID6072797
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name(E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(\C#N)c2nc3ncc(Br)cc3[nH]2)cc1OCC
InChIInChI=1S/C19H17BrN4O2/c1-3-25-16-6-5-12(8-17(16)26-4-2)7-13(10-21)18-23-15-9-14(20)11-22-19(15)24-18/h5-9,11H,3-4H2,1-2H3,(H,22,23,24)/b13-7+
InChIKeyYXFAHFMQCJTZAC-NTUHNPAUSA-N
XLogP4.58
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile;hydrochloride
CID 171151178
2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride
CID 171151405
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile
CID 124650780
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile
CID 74766378
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]acetic acid
CID 4112827
2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 3899773
(E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 126379337
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 110537446
2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride
CID 17324429
(E)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 136912650
2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile
CID 50884372
2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5116299

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile (CID 6072797) is (E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile is CCOc1ccc(/C=C(\C#N)c2nc3ncc(Br)cc3[nH]2)cc1OCC.
What is the InChIKey of (E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile?
The InChIKey is YXFAHFMQCJTZAC-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H17BrN4O2/c1-3-25-16-6-5-12(8-17(16)26-4-2)7-13(10-21)18-23-15-9-14(20)11-22-19(15)24-18/h5-9,11H,3-4H2,1-2H3,(H,22,23,24)/b13-7+.
What are the key properties of (E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile?
(E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile has a molecular weight of 413.28 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 6072797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).