2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile

C21H19FN4 — CID 3410416

IUPAC2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
SMILESCc1cc(N2CCCC2)c(F)cc1C=C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H19FN4/c1-14-10-20(26-8-4-5-9-26)17(22)12-15(14)11-16(13-23)21-24-18-6-2-3-7-19(18)25-21/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,24,25)
InChIKeySURSCVKLGZYEFH-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.67
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile (PubChem CID 3410416) has the molecular formula C21H19FN4 and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
PubChem CID3410416
Molecular FormulaC21H19FN4
Molecular Weight346.41 g/mol
Exact Mass346.16
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
SMILESCc1cc(N2CCCC2)c(F)cc1C=C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H19FN4/c1-14-10-20(26-8-4-5-9-26)17(22)12-15(14)11-16(13-23)21-24-18-6-2-3-7-19(18)25-21/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,24,25)
InChIKeySURSCVKLGZYEFH-UHFFFAOYSA-N
XLogP4.67
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 78785860
(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126394392
(Z)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126398011
(E)-2-(1H-benzimidazol-2-yl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile
CID 6002782
(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 6010230
3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5145578
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
CID 2861401
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
2-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 2858074
3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
CID 3602948
2-(1H-benzimidazol-2-yl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
CID 3136514

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile (CID 3410416) is 2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile is Cc1cc(N2CCCC2)c(F)cc1C=C(C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
The InChIKey is SURSCVKLGZYEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4/c1-14-10-20(26-8-4-5-9-26)17(22)12-15(14)11-16(13-23)21-24-18-6-2-3-7-19(18)25-21/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,24,25).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile has a molecular weight of 346.41 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 3410416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).