2-[[6-[2-(3-methylphenyl)ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid

C23H16N4O3 — CID 68972124

IUPAC2-[[6-[2-(3-methylphenyl)ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cccc(C#Cc2cccc(C(=O)Nc3nc4c(C(=O)O)cccc4[nH]3)n2)c1
InChIInChI=1S/C23H16N4O3/c1-14-5-2-6-15(13-14)11-12-16-7-3-10-19(24-16)21(28)27-23-25-18-9-4-8-17(22(29)30)20(18)26-23/h2-10,13H,1H3,(H,29,30)(H2,25,26,27,28)
InChIKeyYWPUNJSTWUREFW-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.62
Rot. Bonds3

About 2-[[6-[2-(3-methylphenyl)ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid

2-[[6-[2-(3-methylphenyl)ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid (PubChem CID 68972124) has the molecular formula C23H16N4O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-[[6-[2-(3-methylphenyl)ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-[2-(3-methylphenyl)ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
PubChem CID68972124
Molecular FormulaC23H16N4O3
Molecular Weight396.41 g/mol
Exact Mass396.12
IUPAC Name2-[[6-[2-(3-methylphenyl)ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cccc(C#Cc2cccc(C(=O)Nc3nc4c(C(=O)O)cccc4[nH]3)n2)c1
InChIInChI=1S/C23H16N4O3/c1-14-5-2-6-15(13-14)11-12-16-7-3-10-19(24-16)21(28)27-23-25-18-9-4-8-17(22(29)30)20(18)26-23/h2-10,13H,1H3,(H,29,30)(H2,25,26,27,28)
InChIKeyYWPUNJSTWUREFW-UHFFFAOYSA-N
XLogP3.62
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(2-pyridin-3-ylethynyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
CID 68972119
N-[4-[2-(1H-imidazol-2-yl)acetyl]-1H-benzimidazol-2-yl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine-2-carboxamide
CID 58190976
N-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide
CID 143293986
2-[(6-phenoxypyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylic acid
CID 68970786
2-[[6-(2-phenylethyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
CID 68971249
2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid
CID 68972066
2-[(4-fluorobenzoyl)amino]-1H-benzimidazole-4-carboxylic acid
CID 68968407
2-(3-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 63032812
6-(3-cyanophenyl)-N-[4-(hydrazinecarbonyl)-1H-benzimidazol-2-yl]pyridine-2-carboxamide
CID 70323813
6-(3-cyanophenyl)-N-[4-(3-methylbutanoyl)-1H-benzimidazol-2-yl]pyridine-2-carboxamide
CID 58190952
2-[(1-benzylindole-2-carbonyl)amino]-1H-benzimidazole-4-carboxylic acid
CID 68972273
2-(2-methoxy-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 63017459

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(3-methylphenyl)ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[[6-[2-(3-methylphenyl)ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid (CID 68972124) is 2-[[6-[2-(3-methylphenyl)ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[[6-[2-(3-methylphenyl)ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[[6-[2-(3-methylphenyl)ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid is Cc1cccc(C#Cc2cccc(C(=O)Nc3nc4c(C(=O)O)cccc4[nH]3)n2)c1.
What is the InChIKey of 2-[[6-[2-(3-methylphenyl)ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is YWPUNJSTWUREFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3/c1-14-5-2-6-15(13-14)11-12-16-7-3-10-19(24-16)21(28)27-23-25-18-9-4-8-17(22(29)30)20(18)26-23/h2-10,13H,1H3,(H,29,30)(H2,25,26,27,28).
What are the key properties of 2-[[6-[2-(3-methylphenyl)ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid?
2-[[6-[2-(3-methylphenyl)ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 396.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(3-methylphenyl)ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 68972124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).