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

C23H16BrF3N4O7 — CID 168642166

IUPACdimethyl 6-amino-1-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)c(OC(F)(F)F)cc2[N+](=O)[O-])C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H16BrF3N4O7/c1-36-21(32)18-17(11-6-4-3-5-7-11)12(10-28)20(29)30(19(18)22(33)37-2)14-8-13(24)16(38-23(25,26)27)9-15(14)31(34)35/h3-9,17H,29H2,1-2H3
InChIKeyIHFXKSFAZUAOJZ-UHFFFAOYSA-N
MW597.30 g/mol
LogP4.15
Rot. Bonds6

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

dimethyl 6-amino-1-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642166) has the molecular formula C23H16BrF3N4O7 and a molecular weight of 597.30 g/mol. Its IUPAC name is dimethyl 6-amino-1-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642166
Molecular FormulaC23H16BrF3N4O7
Molecular Weight597.30 g/mol
Exact Mass596.02
IUPAC Namedimethyl 6-amino-1-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)c(OC(F)(F)F)cc2[N+](=O)[O-])C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H16BrF3N4O7/c1-36-21(32)18-17(11-6-4-3-5-7-11)12(10-28)20(29)30(19(18)22(33)37-2)14-8-13(24)16(38-23(25,26)27)9-15(14)31(34)35/h3-9,17H,29H2,1-2H3
InChIKeyIHFXKSFAZUAOJZ-UHFFFAOYSA-N
XLogP4.15
TPSA158.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.30
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 6-amino-5-cyano-1-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643479
dimethyl 6-amino-5-cyano-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644832
dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645826
dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643241
dimethyl 6-amino-5-cyano-1-(5-ethoxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641484
dimethyl 6-amino-1-(2-bromo-4-carbamoyl-6-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642469
dimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641438
dimethyl 6-amino-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643018
dimethyl 6-amino-1-(5-carbamoyl-2-methyl-3-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642925
dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642197
dimethyl 6-amino-1-(2-bromo-5-fluoro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641607
dimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644204

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642166) is dimethyl 6-amino-1-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Br)c(OC(F)(F)F)cc2[N+](=O)[O-])C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is IHFXKSFAZUAOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF3N4O7/c1-36-21(32)18-17(11-6-4-3-5-7-11)12(10-28)20(29)30(19(18)22(33)37-2)14-8-13(24)16(38-23(25,26)27)9-15(14)31(34)35/h3-9,17H,29H2,1-2H3.
What are the key properties of dimethyl 6-amino-1-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 597.30 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).