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

C23H17F3N4O6 — CID 168643479

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

dimethyl 6-amino-5-cyano-1-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643479) has the molecular formula C23H17F3N4O6 and a molecular weight of 502.41 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6-amino-5-cyano-1-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 168643479
• Molecular Formula: C23H17F3N4O6
• Molecular Weight: 502.41 g/mol
• Exact Mass: 502.11
• IUPAC Name: dimethyl 6-amino-5-cyano-1-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2[N+](=O)[O-])C(N)=C(C#N)C1c1ccccc1
• InChI: InChI=1S/C23H17F3N4O6/c1-35-21(31)18-17(12-6-4-3-5-7-12)14(11-27)20(28)29(19(18)22(32)36-2)16-10-13(23(24,25)26)8-9-15(16)30(33)34/h3-10,17H,28H2,1-2H3
• InChIKey: VPMVGOZXDOFCMA-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 148.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of dimethyl 6-amino-5-cyano-1-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643479) is dimethyl 6-amino-5-cyano-1-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

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

The canonical SMILES for dimethyl 6-amino-5-cyano-1-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2[N+](=O)[O-])C(N)=C(C#N)C1c1ccccc1.

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

The InChIKey is VPMVGOZXDOFCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O6/c1-35-21(31)18-17(12-6-4-3-5-7-12)14(11-27)20(28)29(19(18)22(32)36-2)16-10-13(23(24,25)26)8-9-15(16)30(33)34/h3-10,17H,28H2,1-2H3.

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

dimethyl 6-amino-5-cyano-1-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 502.41 g/mol, XLogP of 3.51, 5 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-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).