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

C23H15Cl3F3N3O4S — CID 168643607

IUPACdimethyl 6-amino-5-cyano-4-phenyl-1-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc(SC(F)(F)F)c(Cl)c2Cl)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H15Cl3F3N3O4S/c1-35-21(33)15-14(10-6-4-3-5-7-10)11(9-30)20(31)32(19(15)22(34)36-2)18-12(24)8-13(16(25)17(18)26)37-23(27,28)29/h3-8,14H,31H2,1-2H3
InChIKeyVHTNNYDHWSEGGC-UHFFFAOYSA-N
MW592.81 g/mol
LogP6.16
Rot. Bonds5

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

dimethyl 6-amino-5-cyano-4-phenyl-1-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643607) has the molecular formula C23H15Cl3F3N3O4S and a molecular weight of 592.81 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-4-phenyl-1-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-4-phenyl-1-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]-4H-pyridine-2,3-dicarboxylate
PubChem CID168643607
Molecular FormulaC23H15Cl3F3N3O4S
Molecular Weight592.81 g/mol
Exact Mass590.98
IUPAC Namedimethyl 6-amino-5-cyano-4-phenyl-1-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc(SC(F)(F)F)c(Cl)c2Cl)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H15Cl3F3N3O4S/c1-35-21(33)15-14(10-6-4-3-5-7-10)11(9-30)20(31)32(19(15)22(34)36-2)18-12(24)8-13(16(25)17(18)26)37-23(27,28)29/h3-8,14H,31H2,1-2H3
InChIKeyVHTNNYDHWSEGGC-UHFFFAOYSA-N
XLogP6.16
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 6-amino-1-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644313
dimethyl 6-amino-5-cyano-1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641444
dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642746
dimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645276
dimethyl 1-(4-acetyl-2,6-dichlorophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641071
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid
CID 168645480
dimethyl 6-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644303
dimethyl 6-amino-5-cyano-1-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643495
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,3,5,6-tetrafluorophenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641281
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid
CID 168642547
dimethyl 6-amino-1-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642292
dimethyl 6-amino-1-[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643532

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]-4H-pyridine-2,3-dicarboxylate (CID 168643607) is dimethyl 6-amino-5-cyano-4-phenyl-1-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-4-phenyl-1-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-4-phenyl-1-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc(SC(F)(F)F)c(Cl)c2Cl)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-4-phenyl-1-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The InChIKey is VHTNNYDHWSEGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3F3N3O4S/c1-35-21(33)15-14(10-6-4-3-5-7-10)11(9-30)20(31)32(19(15)22(34)36-2)18-12(24)8-13(16(25)17(18)26)37-23(27,28)29/h3-8,14H,31H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-4-phenyl-1-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-4-phenyl-1-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]-4H-pyridine-2,3-dicarboxylate has a molecular weight of 592.81 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-4-phenyl-1-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).