1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide

C20H21FN8O — CID 129067472

IUPAC1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1cn(CCNCCc2nc3ccccc3[nH]2)nn1
InChIInChI=1S/C20H21FN8O/c21-14-4-3-8-23-17(14)12-24-20(30)18-13-29(28-27-18)11-10-22-9-7-19-25-15-5-1-2-6-16(15)26-19/h1-6,8,13,22H,7,9-12H2,(H,24,30)(H,25,26)
InChIKeyJVVJRJCAISZTHA-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.45
Rot. Bonds9

About 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide

1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 129067472) has the molecular formula C20H21FN8O and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID129067472
Molecular FormulaC20H21FN8O
Molecular Weight408.44 g/mol
Exact Mass408.18
IUPAC Name1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1cn(CCNCCc2nc3ccccc3[nH]2)nn1
InChIInChI=1S/C20H21FN8O/c21-14-4-3-8-23-17(14)12-24-20(30)18-13-29(28-27-18)11-10-22-9-7-19-25-15-5-1-2-6-16(15)26-19/h1-6,8,13,22H,7,9-12H2,(H,24,30)(H,25,26)
InChIKeyJVVJRJCAISZTHA-UHFFFAOYSA-N
XLogP1.45
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride
CID 140928409
1-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 129066945
N-[5-(1H-benzimidazol-2-yl)pentyl]-N'-[(3-fluoro-2-pyridinyl)methyl]propanediamide
CID 152831666
1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 139351831
2-[2-[[2-(1H-benzimidazol-2-yl)acetyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 129052446
2-[(5S)-3-[2-(1H-benzimidazol-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 145298036
3-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]benzamide
CID 158952277
2-[2-[2-(1H-benzimidazol-2-yl)ethyl-(2-oxopropyl)amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide;ethane
CID 169130030
4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide
CID 157259808
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
CID 171770125
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
CID 171770118
2-[2-[[2-(1H-benzimidazol-2-yl)-2,2-difluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 129067195

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide (CID 129067472) is 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide is O=C(NCc1ncccc1F)c1cn(CCNCCc2nc3ccccc3[nH]2)nn1.
What is the InChIKey of 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is JVVJRJCAISZTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN8O/c21-14-4-3-8-23-17(14)12-24-20(30)18-13-29(28-27-18)11-10-22-9-7-19-25-15-5-1-2-6-16(15)26-19/h1-6,8,13,22H,7,9-12H2,(H,24,30)(H,25,26).
What are the key properties of 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide?
1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 408.44 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 129067472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).