5-[2-[(Z)-3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile

C28H29FN6O — CID 143894694

IUPAC5-[2-[(Z)-3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile
SMILES[H]/N=C(/C=C\c1ncc(-c2ccc(N3CCC(O)CC3)c(C#N)c2)[nH]1)N1CCCC1c1ccccc1F
InChIInChI=1S/C28H29FN6O/c29-23-5-2-1-4-22(23)26-6-3-13-35(26)27(31)9-10-28-32-18-24(33-28)19-7-8-25(20(16-19)17-30)34-14-11-21(36)12-15-34/h1-2,4-5,7-10,16,18,21,26,31,36H,3,6,11-15H2,(H,32,33)/b10-9-,31-27-
InChIKeyZHCFCYSMGJTKLI-PQJNGZTNSA-N
MW484.58 g/mol
LogP4.88
Rot. Bonds5

About 5-[2-[(Z)-3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile

5-[2-[(Z)-3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile (PubChem CID 143894694) has the molecular formula C28H29FN6O and a molecular weight of 484.58 g/mol. Its IUPAC name is 5-[2-[(Z)-3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-[2-[(Z)-3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile
PubChem CID143894694
Molecular FormulaC28H29FN6O
Molecular Weight484.58 g/mol
Exact Mass484.24
IUPAC Name5-[2-[(Z)-3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile
SMILES[H]/N=C(/C=C\c1ncc(-c2ccc(N3CCC(O)CC3)c(C#N)c2)[nH]1)N1CCCC1c1ccccc1F
InChIInChI=1S/C28H29FN6O/c29-23-5-2-1-4-22(23)26-6-3-13-35(26)27(31)9-10-28-32-18-24(33-28)19-7-8-25(20(16-19)17-30)34-14-11-21(36)12-15-34/h1-2,4-5,7-10,16,18,21,26,31,36H,3,6,11-15H2,(H,32,33)/b10-9-,31-27-
InChIKeyZHCFCYSMGJTKLI-PQJNGZTNSA-N
XLogP4.88
TPSA103.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(Z)-3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile?
The IUPAC name of 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) is 5-[2-[(Z)-3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile.
What is the SMILES notation for 5-[2-[(Z)-3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile?
The canonical SMILES for 5-[2-[(Z)-3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile is [H]/N=C(/C=C\c1ncc(-c2ccc(N3CCC(O)CC3)c(C#N)c2)[nH]1)N1CCCC1c1ccccc1F.
What is the InChIKey of 5-[2-[(Z)-3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile?
The InChIKey is ZHCFCYSMGJTKLI-PQJNGZTNSA-N. The full InChI is InChI=1S/C28H29FN6O/c29-23-5-2-1-4-22(23)26-6-3-13-35(26)27(31)9-10-28-32-18-24(33-28)19-7-8-25(20(16-19)17-30)34-14-11-21(36)12-15-34/h1-2,4-5,7-10,16,18,21,26,31,36H,3,6,11-15H2,(H,32,33)/b10-9-,31-27-.
What are the key properties of 5-[2-[(Z)-3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile?
5-[2-[(Z)-3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile has a molecular weight of 484.58 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(Z)-3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile is sourced from PubChem (CID 143894694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).