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

C25H21F3N4O5 — CID 168643368

IUPACdimethyl 6-amino-5-cyano-4-phenyl-1-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)NCC(F)(F)F)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H21F3N4O5/c1-36-23(34)19-18(14-7-4-3-5-8-14)17(12-29)21(30)32(20(19)24(35)37-2)16-10-6-9-15(11-16)22(33)31-13-25(26,27)28/h3-11,18H,13,30H2,1-2H3,(H,31,33)
InChIKeySVAYDUHNLKHOHE-UHFFFAOYSA-N
MW514.46 g/mol
LogP2.88
Rot. Bonds6

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

dimethyl 6-amino-5-cyano-4-phenyl-1-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643368) has the molecular formula C25H21F3N4O5 and a molecular weight of 514.46 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-4-phenyl-1-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-4-phenyl-1-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate
PubChem CID168643368
Molecular FormulaC25H21F3N4O5
Molecular Weight514.46 g/mol
Exact Mass514.15
IUPAC Namedimethyl 6-amino-5-cyano-4-phenyl-1-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)NCC(F)(F)F)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H21F3N4O5/c1-36-23(34)19-18(14-7-4-3-5-8-14)17(12-29)21(30)32(20(19)24(35)37-2)16-10-6-9-15(11-16)22(33)31-13-25(26,27)28/h3-11,18H,13,30H2,1-2H3,(H,31,33)
InChIKeySVAYDUHNLKHOHE-UHFFFAOYSA-N
XLogP2.88
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644225
dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645874
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
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-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644845
5-[[3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]benzoyl]amino]-2-hydroxybenzoic acid
CID 168644495
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-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643329
dimethyl 6-amino-5-cyano-1-[4-methyl-3-[(3-methylbenzoyl)amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642032
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-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642138

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate (CID 168643368) is dimethyl 6-amino-5-cyano-4-phenyl-1-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-4-phenyl-1-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-4-phenyl-1-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)NCC(F)(F)F)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-4-phenyl-1-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The InChIKey is SVAYDUHNLKHOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O5/c1-36-23(34)19-18(14-7-4-3-5-8-14)17(12-29)21(30)32(20(19)24(35)37-2)16-10-6-9-15(11-16)22(33)31-13-25(26,27)28/h3-11,18H,13,30H2,1-2H3,(H,31,33).
What are the key properties of dimethyl 6-amino-5-cyano-4-phenyl-1-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-4-phenyl-1-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate has a molecular weight of 514.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 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-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).