dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C26H24F3N3O6 — CID 168643881

About dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643881) has the molecular formula C26H24F3N3O6 and a molecular weight of 531.49 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 168643881
• Molecular Formula: C26H24F3N3O6
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.16
• IUPAC Name: dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• SMILES: COCCOc1cc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H24F3N3O6/c1-35-9-10-38-18-12-16(26(27,28)29)11-17(13-18)32-22(25(34)37-3)21(24(33)36-2)20(19(14-30)23(32)31)15-7-5-4-6-8-15/h4-8,11-13,20H,9-10,31H2,1-3H3
• InChIKey: IYWZCFBYERXYII-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 124.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643881) is dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COCCOc1cc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)cc(C(F)(F)F)c1.

What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The InChIKey is IYWZCFBYERXYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O6/c1-35-9-10-38-18-12-16(26(27,28)29)11-17(13-18)32-22(25(34)37-3)21(24(33)36-2)20(19(14-30)23(32)31)15-7-5-4-6-8-15/h4-8,11-13,20H,9-10,31H2,1-3H3.

What are the key properties of dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 531.49 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).