(5E)-2-amino-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

C23H15FN4O — CID 5446224

About (5E)-2-amino-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

(5E)-2-amino-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (PubChem CID 5446224) has the molecular formula C23H15FN4O and a molecular weight of 382.40 g/mol. Its IUPAC name is (5E)-2-amino-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

Molecular Properties

• Compound Name: (5E)-2-amino-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
• PubChem CID: 5446224
• Molecular Formula: C23H15FN4O
• Molecular Weight: 382.40 g/mol
• Exact Mass: 382.12
• IUPAC Name: (5E)-2-amino-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
• SMILES: CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2ccc(F)cc2)o1
• InChI: InChI=1S/C23H15FN4O/c1-12-17(9-16-7-8-20(29-16)14-3-5-15(24)6-4-14)21-13(2)19(11-26)23(27)28-22(21)18(12)10-25/h3-9H,1-2H3,(H2,27,28)/b17-9+
• InChIKey: NWQUUVLBWUNTPJ-RQZCQDPDSA-N
• XLogP: 5.09
• TPSA: 99.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.40
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_B(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

The IUPAC name of (5E)-2-amino-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (CID 5446224) is (5E)-2-amino-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

What is the SMILES notation for (5E)-2-amino-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

The canonical SMILES for (5E)-2-amino-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2ccc(F)cc2)o1.

What is the InChIKey of (5E)-2-amino-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

The InChIKey is NWQUUVLBWUNTPJ-RQZCQDPDSA-N. The full InChI is InChI=1S/C23H15FN4O/c1-12-17(9-16-7-8-20(29-16)14-3-5-15(24)6-4-14)21-13(2)19(11-26)23(27)28-22(21)18(12)10-25/h3-9H,1-2H3,(H2,27,28)/b17-9+.

What are the key properties of (5E)-2-amino-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

(5E)-2-amino-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile has a molecular weight of 382.40 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-amino-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is sourced from PubChem (CID 5446224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).