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

C32H39FN8 — CID 135998212

About 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

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 (PubChem CID 135998212) has the molecular formula C32H39FN8 and a molecular weight of 554.72 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135998212
• Molecular Formula: C32H39FN8
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.33
• IUPAC Name: 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
• SMILES: [H]/N=C(/C=C\c1ncc(-c2ccc(N3CCN(CCCN(C)C)CC3)c(C#N)c2)[nH]1)N1CCCC1c1cccc(F)c1
• InChI: InChI=1S/C32H39FN8/c1-38(2)13-5-14-39-16-18-40(19-17-39)29-10-9-24(20-26(29)22-34)28-23-36-32(37-28)12-11-31(35)41-15-4-8-30(41)25-6-3-7-27(33)21-25/h3,6-7,9-12,20-21,23,30,35H,4-5,8,13-19H2,1-2H3,(H,36,37)/b12-11-,35-31-
• InChIKey: BDKCDBLFNMUTFG-QMBBCHDPSA-N
• XLogP: 4.99
• TPSA: 89.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	4.99
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [H]/N=C(/C=C\c1ncc(-c2ccc(N3CCN(CCCN(C)C)CC3)c(C#N)c2)[nH]1)N1CCCC1c1cccc(F)c1.

What is the InChIKey of 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?

The InChIKey is BDKCDBLFNMUTFG-QMBBCHDPSA-N. The full InChI is InChI=1S/C32H39FN8/c1-38(2)13-5-14-39-16-18-40(19-17-39)29-10-9-24(20-26(29)22-34)28-23-36-32(37-28)12-11-31(35)41-15-4-8-30(41)25-6-3-7-27(33)21-25/h3,6-7,9-12,20-21,23,30,35H,4-5,8,13-19H2,1-2H3,(H,36,37)/b12-11-,35-31-.

What are the key properties of 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?

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 has a molecular weight of 554.72 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135998212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).