ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate

C24H19F3N4O2 — CID 21110161

IUPACethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C(C)=C(C#N)C1c1ccc(C#N)cc1
InChIInChI=1S/C24H19F3N4O2/c1-3-33-23(32)21-20(16-9-7-15(12-28)8-10-16)19(13-29)14(2)31(22(21)30)18-6-4-5-17(11-18)24(25,26)27/h4-11,20H,3,30H2,1-2H3
InChIKeyYBFYEUKARKSBNK-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.71
Rot. Bonds4

About ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate

ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate (PubChem CID 21110161) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
PubChem CID21110161
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Nameethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C(C)=C(C#N)C1c1ccc(C#N)cc1
InChIInChI=1S/C24H19F3N4O2/c1-3-33-23(32)21-20(16-9-7-15(12-28)8-10-16)19(13-29)14(2)31(22(21)30)18-6-4-5-17(11-18)24(25,26)27/h4-11,20H,3,30H2,1-2H3
InChIKeyYBFYEUKARKSBNK-UHFFFAOYSA-N
XLogP4.71
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-ethyl 3-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922405
3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922517
5-O-ethyl 3-O-(2-trimethylsilylethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922512
3-O-butyl 5-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922450
3-O-ethyl 5-O-methyl 2-amino-4-(4-cyanophenyl)-6-(2-ethoxyethoxymethyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922442
diethyl 2-amino-4-(5-cyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 21110150
3-O-butyl 5-O-[(2S)-4-hydroxy-3-oxopentan-2-yl] 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 67556113
ethyl 2-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 66628216
6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 71054326
ethyl 4-(bromomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 59218315
ethyl 4-(4-cyanophenyl)-3-[di(propan-2-yl)carbamoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 58638577
5-cyano-4-(4-cyanophenyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
CID 71192027

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate (CID 21110161) is ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate is CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C(C)=C(C#N)C1c1ccc(C#N)cc1.
What is the InChIKey of ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
The InChIKey is YBFYEUKARKSBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c1-3-33-23(32)21-20(16-9-7-15(12-28)8-10-16)19(13-29)14(2)31(22(21)30)18-6-4-5-17(11-18)24(25,26)27/h4-11,20H,3,30H2,1-2H3.
What are the key properties of ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate has a molecular weight of 452.44 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate is sourced from PubChem (CID 21110161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).