diethyl 2-amino-4-(5-cyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

C28H24F3N3O5 — CID 21110150

IUPACdiethyl 2-amino-4-(5-cyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(N)=C(C(=O)OCC)C1c1cc2cc(C#N)ccc2o1
InChIInChI=1S/C28H24F3N3O5/c1-4-37-26(35)22-15(3)34(19-8-6-7-18(13-19)28(29,30)31)25(33)24(27(36)38-5-2)23(22)21-12-17-11-16(14-32)9-10-20(17)39-21/h6-13,23H,4-5,33H2,1-3H3
InChIKeyIBQMQPUCOQXAJY-UHFFFAOYSA-N
MW539.51 g/mol
LogP5.50
Rot. Bonds6

About diethyl 2-amino-4-(5-cyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

diethyl 2-amino-4-(5-cyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 21110150) has the molecular formula C28H24F3N3O5 and a molecular weight of 539.51 g/mol. Its IUPAC name is diethyl 2-amino-4-(5-cyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-4-(5-cyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID21110150
Molecular FormulaC28H24F3N3O5
Molecular Weight539.51 g/mol
Exact Mass539.17
IUPAC Namediethyl 2-amino-4-(5-cyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(N)=C(C(=O)OCC)C1c1cc2cc(C#N)ccc2o1
InChIInChI=1S/C28H24F3N3O5/c1-4-37-26(35)22-15(3)34(19-8-6-7-18(13-19)28(29,30)31)25(33)24(27(36)38-5-2)23(22)21-12-17-11-16(14-32)9-10-20(17)39-21/h6-13,23H,4-5,33H2,1-3H3
InChIKeyIBQMQPUCOQXAJY-UHFFFAOYSA-N
XLogP5.50
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 4-(5-cyano-1-benzofuran-2-yl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91410311
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
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
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
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 4-[4-cyano-2-(dimethylcarbamoyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 118691691
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
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-imino-4-(5-isocyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91182475

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-4-(5-cyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-amino-4-(5-cyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 21110150) is diethyl 2-amino-4-(5-cyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-4-(5-cyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-amino-4-(5-cyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(N)=C(C(=O)OCC)C1c1cc2cc(C#N)ccc2o1.
What is the InChIKey of diethyl 2-amino-4-(5-cyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is IBQMQPUCOQXAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O5/c1-4-37-26(35)22-15(3)34(19-8-6-7-18(13-19)28(29,30)31)25(33)24(27(36)38-5-2)23(22)21-12-17-11-16(14-32)9-10-20(17)39-21/h6-13,23H,4-5,33H2,1-3H3.
What are the key properties of diethyl 2-amino-4-(5-cyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
diethyl 2-amino-4-(5-cyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 539.51 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-4-(5-cyano-1-benzofuran-2-yl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 21110150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).