3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

C26H24F3N3O5 — CID 58922517

IUPAC3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OCCO)C1c1ccc(C#N)cc1
InChIInChI=1S/C26H24F3N3O5/c1-3-36-25(35)22-21(17-9-7-16(14-30)8-10-17)20(24(34)37-12-11-33)15(2)32(23(22)31)19-6-4-5-18(13-19)26(27,28)29/h4-10,13,21,33H,3,11-12,31H2,1-2H3
InChIKeyXVZAHAANZVOXIT-UHFFFAOYSA-N
MW515.49 g/mol
LogP3.72
Rot. Bonds7

About 3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 58922517) has the molecular formula C26H24F3N3O5 and a molecular weight of 515.49 g/mol. Its IUPAC name is 3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID58922517
Molecular FormulaC26H24F3N3O5
Molecular Weight515.49 g/mol
Exact Mass515.17
IUPAC Name3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OCCO)C1c1ccc(C#N)cc1
InChIInChI=1S/C26H24F3N3O5/c1-3-36-25(35)22-21(17-9-7-16(14-30)8-10-17)20(24(34)37-12-11-33)15(2)32(23(22)31)19-6-4-5-18(13-19)26(27,28)29/h4-10,13,21,33H,3,11-12,31H2,1-2H3
InChIKeyXVZAHAANZVOXIT-UHFFFAOYSA-N
XLogP3.72
TPSA125.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
CID 21110161
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-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
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
6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 71054326
ethyl (4R)-4-(4-cyanophenyl)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 58266286
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
2-hydroxyethyl 4-(4-cyanophenyl)-3-[8-[8-[4-(4-cyanophenyl)-5-(2-hydroxyethoxycarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 11629504
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

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of 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) is 3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OCCO)C1c1ccc(C#N)cc1.
What is the InChIKey of 3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is XVZAHAANZVOXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O5/c1-3-36-25(35)22-21(17-9-7-16(14-30)8-10-17)20(24(34)37-12-11-33)15(2)32(23(22)31)19-6-4-5-18(13-19)26(27,28)29/h4-10,13,21,33H,3,11-12,31H2,1-2H3.
What are the key properties of 3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 515.49 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 58922517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).