3-[[4-[1-[2-(4-aminophenyl)-2,2-difluoroethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile

C20H17F2N7O — CID 161322135

IUPAC3-[[4-[1-[2-(4-aminophenyl)-2,2-difluoroethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile
SMILESN#CCCNc1nonc1-c1nc2ccccc2n1CC(F)(F)c1ccc(N)cc1
InChIInChI=1S/C20H17F2N7O/c21-20(22,13-6-8-14(24)9-7-13)12-29-16-5-2-1-4-15(16)26-19(29)17-18(28-30-27-17)25-11-3-10-23/h1-2,4-9H,3,11-12,24H2,(H,25,28)
InChIKeyVKGZBAXQDSZCDE-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.79
Rot. Bonds7

About 3-[[4-[1-[2-(4-aminophenyl)-2,2-difluoroethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile

3-[[4-[1-[2-(4-aminophenyl)-2,2-difluoroethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile (PubChem CID 161322135) has the molecular formula C20H17F2N7O and a molecular weight of 409.40 g/mol. Its IUPAC name is 3-[[4-[1-[2-(4-aminophenyl)-2,2-difluoroethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[4-[1-[2-(4-aminophenyl)-2,2-difluoroethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile
PubChem CID161322135
Molecular FormulaC20H17F2N7O
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name3-[[4-[1-[2-(4-aminophenyl)-2,2-difluoroethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile
SMILESN#CCCNc1nonc1-c1nc2ccccc2n1CC(F)(F)c1ccc(N)cc1
InChIInChI=1S/C20H17F2N7O/c21-20(22,13-6-8-14(24)9-7-13)12-29-16-5-2-1-4-15(16)26-19(29)17-18(28-30-27-17)25-11-3-10-23/h1-2,4-9H,3,11-12,24H2,(H,25,28)
InChIKeyVKGZBAXQDSZCDE-UHFFFAOYSA-N
XLogP3.79
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[1-[2-(4-aminophenyl)ethynyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile
CID 154703643
N-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]propanamide
CID 70905959
2,6-diamino-N-[7-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]-5-ethyl-6-hydroxyhepta-1,3-dien-2-yl]hexanamide
CID 123261029
N-[4-(1-ethylbenzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide
CID 10215170
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 156768738
1-(2,2-difluoro-2-phenylethyl)-2-methylbenzimidazole
CID 116790662
4-(2-phenylbenzimidazol-1-yl)butanenitrile
CID 82150408
2-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetonitrile
CID 39151520
(2S)-2-amino-N-[4-[2-[2-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-4-methylpentanamide
CID 70792390
4-(2-methylbenzimidazol-1-yl)butanenitrile
CID 24690449
N-(2-aminoethyl)-2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetamide;2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-hydroxyethyl)acetamide;methane
CID 159795425
N-[4-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]acetamide
CID 56694854

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[2-(4-aminophenyl)-2,2-difluoroethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile?
The IUPAC name of 3-[[4-[1-[2-(4-aminophenyl)-2,2-difluoroethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile (CID 161322135) is 3-[[4-[1-[2-(4-aminophenyl)-2,2-difluoroethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[4-[1-[2-(4-aminophenyl)-2,2-difluoroethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile?
The canonical SMILES for 3-[[4-[1-[2-(4-aminophenyl)-2,2-difluoroethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile is N#CCCNc1nonc1-c1nc2ccccc2n1CC(F)(F)c1ccc(N)cc1.
What is the InChIKey of 3-[[4-[1-[2-(4-aminophenyl)-2,2-difluoroethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile?
The InChIKey is VKGZBAXQDSZCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7O/c21-20(22,13-6-8-14(24)9-7-13)12-29-16-5-2-1-4-15(16)26-19(29)17-18(28-30-27-17)25-11-3-10-23/h1-2,4-9H,3,11-12,24H2,(H,25,28).
What are the key properties of 3-[[4-[1-[2-(4-aminophenyl)-2,2-difluoroethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile?
3-[[4-[1-[2-(4-aminophenyl)-2,2-difluoroethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile has a molecular weight of 409.40 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[2-(4-aminophenyl)-2,2-difluoroethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile is sourced from PubChem (CID 161322135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).