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

C24H26FN5O — CID 143987862

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

N-(4-fluorophenyl)-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]methanediamine (PubChem CID 143987862) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]methanediamine.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]methanediamine
• PubChem CID: 143987862
• Molecular Formula: C24H26FN5O
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.21
• IUPAC Name: N-(4-fluorophenyl)-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]methanediamine
• SMILES: COc1cc(/C=C2\CCCN=C2NCNc2ccc(F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H26FN5O/c1-17-14-30(16-29-17)22-10-5-18(13-23(22)31-2)12-19-4-3-11-26-24(19)28-15-27-21-8-6-20(25)7-9-21/h5-10,12-14,16,27H,3-4,11,15H2,1-2H3,(H,26,28)/b19-12+
• InChIKey: RCSZDUXUCIJXSZ-XDHOZWIPSA-N
• XLogP: 4.56
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	4.56
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 N-(4-fluorophenyl)-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]methanediamine?

The IUPAC name of N-(4-fluorophenyl)-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]methanediamine (CID 143987862) is N-(4-fluorophenyl)-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]methanediamine.

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

The canonical SMILES for N-(4-fluorophenyl)-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]methanediamine is COc1cc(/C=C2\CCCN=C2NCNc2ccc(F)cc2)ccc1-n1cnc(C)c1.

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

The InChIKey is RCSZDUXUCIJXSZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-17-14-30(16-29-17)22-10-5-18(13-23(22)31-2)12-19-4-3-11-26-24(19)28-15-27-21-8-6-20(25)7-9-21/h5-10,12-14,16,27H,3-4,11,15H2,1-2H3,(H,26,28)/b19-12+.

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

N-(4-fluorophenyl)-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]methanediamine has a molecular weight of 419.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]methanediamine is sourced from PubChem (CID 143987862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).