dimethyl 6-amino-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C23H18BrFN4O6 — CID 168643018

About dimethyl 6-amino-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643018) has the molecular formula C23H18BrFN4O6 and a molecular weight of 545.32 g/mol. Its IUPAC name is dimethyl 6-amino-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6-amino-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 168643018
• Molecular Formula: C23H18BrFN4O6
• Molecular Weight: 545.32 g/mol
• Exact Mass: 544.04
• IUPAC Name: dimethyl 6-amino-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2c(C)cc([N+](=O)[O-])c(F)c2Br)C(N)=C(C#N)C1c1ccccc1
• InChI: InChI=1S/C23H18BrFN4O6/c1-11-9-14(29(32)33)18(25)17(24)19(11)28-20(23(31)35-3)16(22(30)34-2)15(13(10-26)21(28)27)12-7-5-4-6-8-12/h4-9,15H,27H2,1-3H3
• InChIKey: AWPRWRWCDXHAAA-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 148.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.32
LogP ≤ 5	3.70
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-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The IUPAC name of dimethyl 6-amino-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643018) is dimethyl 6-amino-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 6-amino-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The canonical SMILES for dimethyl 6-amino-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(C)cc([N+](=O)[O-])c(F)c2Br)C(N)=C(C#N)C1c1ccccc1.

What is the InChIKey of dimethyl 6-amino-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The InChIKey is AWPRWRWCDXHAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN4O6/c1-11-9-14(29(32)33)18(25)17(24)19(11)28-20(23(31)35-3)16(22(30)34-2)15(13(10-26)21(28)27)12-7-5-4-6-8-12/h4-9,15H,27H2,1-3H3.

What are the key properties of dimethyl 6-amino-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?

dimethyl 6-amino-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 545.32 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 6-amino-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).