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

C29H32FN7O — CID 135998217

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

5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(2-morpholin-4-ylethylamino)benzonitrile (PubChem CID 135998217) has the molecular formula C29H32FN7O and a molecular weight of 513.62 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-morpholin-4-ylethylamino)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-morpholin-4-ylethylamino)benzonitrile
• PubChem CID: 135998217
• Molecular Formula: C29H32FN7O
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.27
• IUPAC Name: 5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(2-morpholin-4-ylethylamino)benzonitrile
• SMILES: [H]/N=C(/C=C\c1ncc(-c2ccc(NCCN3CCOCC3)c(C#N)c2)[nH]1)N1CCCC1c1cccc(F)c1
• InChI: InChI=1S/C29H32FN7O/c30-24-4-1-3-22(18-24)27-5-2-11-37(27)28(32)8-9-29-34-20-26(35-29)21-6-7-25(23(17-21)19-31)33-10-12-36-13-15-38-16-14-36/h1,3-4,6-9,17-18,20,27,32-33H,2,5,10-16H2,(H,34,35)/b9-8-,32-28-
• InChIKey: SHPMMUYAGCSDBO-CYWMBFPRSA-N
• XLogP: 4.66
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
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-morpholin-4-ylethylamino)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-morpholin-4-ylethylamino)benzonitrile (CID 135998217) is 5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(2-morpholin-4-ylethylamino)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-morpholin-4-ylethylamino)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-morpholin-4-ylethylamino)benzonitrile is [H]/N=C(/C=C\c1ncc(-c2ccc(NCCN3CCOCC3)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-morpholin-4-ylethylamino)benzonitrile?

The InChIKey is SHPMMUYAGCSDBO-CYWMBFPRSA-N. The full InChI is InChI=1S/C29H32FN7O/c30-24-4-1-3-22(18-24)27-5-2-11-37(27)28(32)8-9-29-34-20-26(35-29)21-6-7-25(23(17-21)19-31)33-10-12-36-13-15-38-16-14-36/h1,3-4,6-9,17-18,20,27,32-33H,2,5,10-16H2,(H,34,35)/b9-8-,32-28-.

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-morpholin-4-ylethylamino)benzonitrile?

5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(2-morpholin-4-ylethylamino)benzonitrile has a molecular weight of 513.62 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 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-morpholin-4-ylethylamino)benzonitrile is sourced from PubChem (CID 135998217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).