3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-(3-methylimidazol-3-ium-1-yl)phenyl]benzamide

C26H20N5O+ — CID 123886354

IUPAC3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-(3-methylimidazol-3-ium-1-yl)phenyl]benzamide
SMILESC[n+]1ccn(-c2cccc(NC(=O)c3cccc(C#Cc4cnc5ccccn45)c3)c2)c1
InChIInChI=1S/C26H19N5O/c1-29-14-15-30(19-29)23-9-5-8-22(17-23)28-26(32)21-7-4-6-20(16-21)11-12-24-18-27-25-10-2-3-13-31(24)25/h2-10,13-19H,1H3/p+1
InChIKeyNRKFFWFRFKNURD-UHFFFAOYSA-O
MW418.48 g/mol
LogP3.60
Rot. Bonds3

About 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-(3-methylimidazol-3-ium-1-yl)phenyl]benzamide

3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-(3-methylimidazol-3-ium-1-yl)phenyl]benzamide (PubChem CID 123886354) has the molecular formula C26H20N5O+ and a molecular weight of 418.48 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-(3-methylimidazol-3-ium-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-(3-methylimidazol-3-ium-1-yl)phenyl]benzamide
PubChem CID123886354
Molecular FormulaC26H20N5O+
Molecular Weight418.48 g/mol
Exact Mass418.17
IUPAC Name3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-(3-methylimidazol-3-ium-1-yl)phenyl]benzamide
SMILESC[n+]1ccn(-c2cccc(NC(=O)c3cccc(C#Cc4cnc5ccccn45)c3)c2)c1
InChIInChI=1S/C26H19N5O/c1-29-14-15-30(19-29)23-9-5-8-22(17-23)28-26(32)21-7-4-6-20(16-21)11-12-24-18-27-25-10-2-3-13-31(24)25/h2-10,13-19H,1H3/p+1
InChIKeyNRKFFWFRFKNURD-UHFFFAOYSA-O
XLogP3.60
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-(3-imidazol-1-ylphenyl)benzamide
CID 58945722
N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)pyridine-3-carboxamide
CID 72546156
5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 165026175
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
N-(3-carbamoylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 24675352
N-(3-cyanophenyl)-3-pyrrol-1-ylbenzamide
CID 27826709
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
CID 163483651
5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 146476035
N-[3-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71282883
N-(3-fluorophenyl)-3-pyrrol-1-ylbenzamide
CID 16610347
3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide
CID 58945635
1-methyl-N-(3-pyrrol-1-ylphenyl)pyrazole-4-carboxamide
CID 110471452

Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-(3-methylimidazol-3-ium-1-yl)phenyl]benzamide?
The IUPAC name of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-(3-methylimidazol-3-ium-1-yl)phenyl]benzamide (CID 123886354) is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-(3-methylimidazol-3-ium-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-(3-methylimidazol-3-ium-1-yl)phenyl]benzamide?
The canonical SMILES for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-(3-methylimidazol-3-ium-1-yl)phenyl]benzamide is C[n+]1ccn(-c2cccc(NC(=O)c3cccc(C#Cc4cnc5ccccn45)c3)c2)c1.
What is the InChIKey of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-(3-methylimidazol-3-ium-1-yl)phenyl]benzamide?
The InChIKey is NRKFFWFRFKNURD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H19N5O/c1-29-14-15-30(19-29)23-9-5-8-22(17-23)28-26(32)21-7-4-6-20(16-21)11-12-24-18-27-25-10-2-3-13-31(24)25/h2-10,13-19H,1H3/p+1.
What are the key properties of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-(3-methylimidazol-3-ium-1-yl)phenyl]benzamide?
3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-(3-methylimidazol-3-ium-1-yl)phenyl]benzamide has a molecular weight of 418.48 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-(3-methylimidazol-3-ium-1-yl)phenyl]benzamide is sourced from PubChem (CID 123886354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).