3-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile

C23H20FN5 — CID 137037612

IUPAC3-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile
SMILES[H]/N=C(\C=Cc1ncc(-c2cccc(C#N)c2)[nH]1)N1CCCC1c1ccccc1F
InChIInChI=1S/C23H20FN5/c24-19-8-2-1-7-18(19)21-9-4-12-29(21)22(26)10-11-23-27-15-20(28-23)17-6-3-5-16(13-17)14-25/h1-3,5-8,10-11,13,15,21,26H,4,9,12H2,(H,27,28)/b11-10?,26-22+
InChIKeyBGJLLJWACJUYQJ-WQJYKSLQSA-N
MW385.45 g/mol
LogP4.92
Rot. Bonds4

About 3-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile

3-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile (PubChem CID 137037612) has the molecular formula C23H20FN5 and a molecular weight of 385.45 g/mol. Its IUPAC name is 3-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile
PubChem CID137037612
Molecular FormulaC23H20FN5
Molecular Weight385.45 g/mol
Exact Mass385.17
IUPAC Name3-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile
SMILES[H]/N=C(\C=Cc1ncc(-c2cccc(C#N)c2)[nH]1)N1CCCC1c1ccccc1F
InChIInChI=1S/C23H20FN5/c24-19-8-2-1-7-18(19)21-9-4-12-29(21)22(26)10-11-23-27-15-20(28-23)17-6-3-5-16(13-17)14-25/h1-3,5-8,10-11,13,15,21,26H,4,9,12H2,(H,27,28)/b11-10?,26-22+
InChIKeyBGJLLJWACJUYQJ-WQJYKSLQSA-N
XLogP4.92
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(Z)-3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile
CID 143894694
6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine
CID 136601080
5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(2-morpholin-4-ylethylamino)benzonitrile
CID 135998217
2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile
CID 135998212
5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 135998225
3-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanenitrile
CID 137048311
3-[2-[(Z)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-1,1-dimethylurea
CID 136628554
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-yl]prop-2-en-1-imine
CID 137130101
(Z)-1-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfinylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine
CID 143894803
(Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine
CID 135998230
N-ethyl-1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-amine;methanethiol
CID 143894746
(2S)-3-[[2-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-3,4-dihydropyridin-6-yl]amino]propane-1,2-diol
CID 143894865

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile?
The IUPAC name of 3-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile (CID 137037612) is 3-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile is [H]/N=C(\C=Cc1ncc(-c2cccc(C#N)c2)[nH]1)N1CCCC1c1ccccc1F.
What is the InChIKey of 3-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile?
The InChIKey is BGJLLJWACJUYQJ-WQJYKSLQSA-N. The full InChI is InChI=1S/C23H20FN5/c24-19-8-2-1-7-18(19)21-9-4-12-29(21)22(26)10-11-23-27-15-20(28-23)17-6-3-5-16(13-17)14-25/h1-3,5-8,10-11,13,15,21,26H,4,9,12H2,(H,27,28)/b11-10?,26-22+.
What are the key properties of 3-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile?
3-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile has a molecular weight of 385.45 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile is sourced from PubChem (CID 137037612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).