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

C24H20F3N3O4S — CID 168643495

IUPACdimethyl 6-amino-5-cyano-1-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(SC(F)(F)F)ccc2C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H20F3N3O4S/c1-13-9-10-15(35-24(25,26)27)11-17(13)30-20(23(32)34-3)19(22(31)33-2)18(16(12-28)21(30)29)14-7-5-4-6-8-14/h4-11,18H,29H2,1-3H3
InChIKeyDNFIMIPDPHKOJG-UHFFFAOYSA-N
MW503.50 g/mol
LogP4.50
Rot. Bonds5

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

dimethyl 6-amino-5-cyano-1-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643495) has the molecular formula C24H20F3N3O4S and a molecular weight of 503.50 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643495
Molecular FormulaC24H20F3N3O4S
Molecular Weight503.50 g/mol
Exact Mass503.11
IUPAC Namedimethyl 6-amino-5-cyano-1-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(SC(F)(F)F)ccc2C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H20F3N3O4S/c1-13-9-10-15(35-24(25,26)27)11-17(13)30-20(23(32)34-3)19(22(31)33-2)18(16(12-28)21(30)29)14-7-5-4-6-8-14/h4-11,18H,29H2,1-3H3
InChIKeyDNFIMIPDPHKOJG-UHFFFAOYSA-N
XLogP4.50
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

dimethyl 6-amino-5-cyano-1-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643026
dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642026
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-4-phenyl-1-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168643607
dimethyl 6-amino-1-(5-chloro-2,3-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645677
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 1-(3-acetamido-2,4-dimethylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642911
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-1-[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643532
dimethyl 6-amino-1-[2-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643116
dimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641438
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643495) is dimethyl 6-amino-5-cyano-1-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(SC(F)(F)F)ccc2C)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is DNFIMIPDPHKOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4S/c1-13-9-10-15(35-24(25,26)27)11-17(13)30-20(23(32)34-3)19(22(31)33-2)18(16(12-28)21(30)29)14-7-5-4-6-8-14/h4-11,18H,29H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 503.50 g/mol, XLogP of 4.50, 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-1-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).