1-N-(4-fluorophenyl)-1-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,1-diamine

C25H28FN5O — CID 90947744

About 1-N-(4-fluorophenyl)-1-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,1-diamine

1-N-(4-fluorophenyl)-1-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,1-diamine (PubChem CID 90947744) has the molecular formula C25H28FN5O and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-N-(4-fluorophenyl)-1-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,1-diamine.

Molecular Properties

• Compound Name: 1-N-(4-fluorophenyl)-1-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,1-diamine
• PubChem CID: 90947744
• Molecular Formula: C25H28FN5O
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.23
• IUPAC Name: 1-N-(4-fluorophenyl)-1-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,1-diamine
• SMILES: COc1cc(/C=C2\CCCN=C2NC(C)Nc2ccc(F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H28FN5O/c1-17-15-31(16-28-17)23-11-6-19(14-24(23)32-3)13-20-5-4-12-27-25(20)30-18(2)29-22-9-7-21(26)8-10-22/h6-11,13-16,18,29H,4-5,12H2,1-3H3,(H,27,30)/b20-13+
• InChIKey: LJRRTHCHXDJTHZ-DEDYPNTBSA-N
• XLogP: 4.95
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-fluorophenyl)-1-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,1-diamine?

The IUPAC name of 1-N-(4-fluorophenyl)-1-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,1-diamine (CID 90947744) is 1-N-(4-fluorophenyl)-1-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,1-diamine.

What is the SMILES notation for 1-N-(4-fluorophenyl)-1-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,1-diamine?

The canonical SMILES for 1-N-(4-fluorophenyl)-1-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,1-diamine is COc1cc(/C=C2\CCCN=C2NC(C)Nc2ccc(F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of 1-N-(4-fluorophenyl)-1-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,1-diamine?

The InChIKey is LJRRTHCHXDJTHZ-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H28FN5O/c1-17-15-31(16-28-17)23-11-6-19(14-24(23)32-3)13-20-5-4-12-27-25(20)30-18(2)29-22-9-7-21(26)8-10-22/h6-11,13-16,18,29H,4-5,12H2,1-3H3,(H,27,30)/b20-13+.

What are the key properties of 1-N-(4-fluorophenyl)-1-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,1-diamine?

1-N-(4-fluorophenyl)-1-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,1-diamine has a molecular weight of 433.53 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(4-fluorophenyl)-1-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,1-diamine is sourced from PubChem (CID 90947744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).