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

C21H13N5O3 — CID 68972119

IUPAC2-[[6-(2-pyridin-3-ylethynyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
SMILESO=C(Nc1nc2c(C(=O)O)cccc2[nH]1)c1cccc(C#Cc2cccnc2)n1
InChIInChI=1S/C21H13N5O3/c27-19(26-21-24-16-7-2-6-15(20(28)29)18(16)25-21)17-8-1-5-14(23-17)10-9-13-4-3-11-22-12-13/h1-8,11-12H,(H,28,29)(H2,24,25,26,27)
InChIKeyFEWKPYMFLLHPEC-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.70
Rot. Bonds3

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

2-[[6-(2-pyridin-3-ylethynyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid (PubChem CID 68972119) has the molecular formula C21H13N5O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 2-[[6-(2-pyridin-3-ylethynyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(2-pyridin-3-ylethynyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
PubChem CID68972119
Molecular FormulaC21H13N5O3
Molecular Weight383.37 g/mol
Exact Mass383.10
IUPAC Name2-[[6-(2-pyridin-3-ylethynyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
SMILESO=C(Nc1nc2c(C(=O)O)cccc2[nH]1)c1cccc(C#Cc2cccnc2)n1
InChIInChI=1S/C21H13N5O3/c27-19(26-21-24-16-7-2-6-15(20(28)29)18(16)25-21)17-8-1-5-14(23-17)10-9-13-4-3-11-22-12-13/h1-8,11-12H,(H,28,29)(H2,24,25,26,27)
InChIKeyFEWKPYMFLLHPEC-UHFFFAOYSA-N
XLogP2.70
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-pyridin-3-ylethynyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[[6-(2-pyridin-3-ylethynyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid (CID 68972119) is 2-[[6-(2-pyridin-3-ylethynyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[[6-(2-pyridin-3-ylethynyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[[6-(2-pyridin-3-ylethynyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid is O=C(Nc1nc2c(C(=O)O)cccc2[nH]1)c1cccc(C#Cc2cccnc2)n1.
What is the InChIKey of 2-[[6-(2-pyridin-3-ylethynyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is FEWKPYMFLLHPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O3/c27-19(26-21-24-16-7-2-6-15(20(28)29)18(16)25-21)17-8-1-5-14(23-17)10-9-13-4-3-11-22-12-13/h1-8,11-12H,(H,28,29)(H2,24,25,26,27).
What are the key properties of 2-[[6-(2-pyridin-3-ylethynyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid?
2-[[6-(2-pyridin-3-ylethynyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 383.37 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-pyridin-3-ylethynyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 68972119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).