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

C32H38FN7O — CID 135998225

About 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

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 (PubChem CID 135998225) has the molecular formula C32H38FN7O and a molecular weight of 555.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135998225
• Molecular Formula: C32H38FN7O
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.31
• IUPAC Name: 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
• SMILES: [H]/N=C(/C=C\c1ncc(-c2ccc(OCCN3CCN(C(C)C)CC3)c(C#N)c2)[nH]1)N1CCCC1c1cccc(F)c1
• InChI: InChI=1S/C32H38FN7O/c1-23(2)39-15-13-38(14-16-39)17-18-41-30-9-8-24(19-26(30)21-34)28-22-36-32(37-28)11-10-31(35)40-12-4-7-29(40)25-5-3-6-27(33)20-25/h3,5-6,8-11,19-20,22-23,29,35H,4,7,12-18H2,1-2H3,(H,36,37)/b11-10-,35-31-
• InChIKey: VIRMBRIMMRKORC-RANNSTOVSA-N
• XLogP: 5.32
• TPSA: 95.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [H]/N=C(/C=C\c1ncc(-c2ccc(OCCN3CCN(C(C)C)CC3)c(C#N)c2)[nH]1)N1CCCC1c1cccc(F)c1.

What is the InChIKey of 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?

The InChIKey is VIRMBRIMMRKORC-RANNSTOVSA-N. The full InChI is InChI=1S/C32H38FN7O/c1-23(2)39-15-13-38(14-16-39)17-18-41-30-9-8-24(19-26(30)21-34)28-22-36-32(37-28)11-10-31(35)40-12-4-7-29(40)25-5-3-6-27(33)20-25/h3,5-6,8-11,19-20,22-23,29,35H,4,7,12-18H2,1-2H3,(H,36,37)/b11-10-,35-31-.

What are the key properties of 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?

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 has a molecular weight of 555.70 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135998225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).