3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C21H15FN4 — CID 4021162

IUPAC3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(C(C#N)=Cc3cccn3-c3ccc(F)cc3)[nH]c2c1
InChIInChI=1S/C21H15FN4/c1-14-4-9-19-20(11-14)25-21(24-19)15(13-23)12-18-3-2-10-26(18)17-7-5-16(22)6-8-17/h2-12H,1H3,(H,24,25)
InChIKeyOESJSZCJUVCKHH-UHFFFAOYSA-N
MW342.38 g/mol
LogP4.87
Rot. Bonds3

About 3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 4021162) has the molecular formula C21H15FN4 and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID4021162
Molecular FormulaC21H15FN4
Molecular Weight342.38 g/mol
Exact Mass342.13
IUPAC Name3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(C(C#N)=Cc3cccn3-c3ccc(F)cc3)[nH]c2c1
InChIInChI=1S/C21H15FN4/c1-14-4-9-19-20(11-14)25-21(24-19)15(13-23)12-18-3-2-10-26(18)17-7-5-16(22)6-8-17/h2-12H,1H3,(H,24,25)
InChIKeyOESJSZCJUVCKHH-UHFFFAOYSA-N
XLogP4.87
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3150879
2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile
CID 4652089
4-[2-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride
CID 163326791
4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide
CID 39345815
3-(4-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2850614
4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 3901270
(Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110537219
3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4666470
2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 4661969
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile
CID 124549615
3-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5114783
3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5016679

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 4021162) is 3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(C(C#N)=Cc3cccn3-c3ccc(F)cc3)[nH]c2c1.
What is the InChIKey of 3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is OESJSZCJUVCKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4/c1-14-4-9-19-20(11-14)25-21(24-19)15(13-23)12-18-3-2-10-26(18)17-7-5-16(22)6-8-17/h2-12H,1H3,(H,24,25).
What are the key properties of 3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 342.38 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 4021162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).