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

C24H17F6N3O4 — CID 168644845

IUPACdimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H17F6N3O4/c1-36-21(34)18-17(12-6-4-3-5-7-12)14(11-31)20(32)33(19(18)22(35)37-2)13-8-9-15(23(25,26)27)16(10-13)24(28,29)30/h3-10,17H,32H2,1-2H3
InChIKeyRJGVNHNYXJQVHS-UHFFFAOYSA-N
MW525.41 g/mol
LogP4.62
Rot. Bonds4

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

dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644845) has the molecular formula C24H17F6N3O4 and a molecular weight of 525.41 g/mol. Its IUPAC name is dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644845
Molecular FormulaC24H17F6N3O4
Molecular Weight525.41 g/mol
Exact Mass525.11
IUPAC Namedimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H17F6N3O4/c1-36-21(34)18-17(12-6-4-3-5-7-12)14(11-31)20(32)33(19(18)22(35)37-2)13-8-9-15(23(25,26)27)16(10-13)24(28,29)30/h3-10,17H,32H2,1-2H3
InChIKeyRJGVNHNYXJQVHS-UHFFFAOYSA-N
XLogP4.62
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.41
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643107
dimethyl 6-amino-5-cyano-1-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643120
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-4-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642221
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168645499
dimethyl 6-amino-1-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641439
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-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644845) is dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is RJGVNHNYXJQVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N3O4/c1-36-21(34)18-17(12-6-4-3-5-7-12)14(11-31)20(32)33(19(18)22(35)37-2)13-8-9-15(23(25,26)27)16(10-13)24(28,29)30/h3-10,17H,32H2,1-2H3.
What are the key properties of dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 525.41 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).