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

C29H32F3N3O4Si — CID 58922512

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

5-O-ethyl 3-O-(2-trimethylsilylethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 58922512) has the molecular formula C29H32F3N3O4Si and a molecular weight of 571.67 g/mol. Its IUPAC name is 5-O-ethyl 3-O-(2-trimethylsilylethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-ethyl 3-O-(2-trimethylsilylethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
• PubChem CID: 58922512
• Molecular Formula: C29H32F3N3O4Si
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.21
• IUPAC Name: 5-O-ethyl 3-O-(2-trimethylsilylethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(N)=C(C(=O)OCC[Si](C)(C)C)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C29H32F3N3O4Si/c1-6-38-27(36)23-18(2)35(22-9-7-8-21(16-22)29(30,31)32)26(34)25(28(37)39-14-15-40(3,4)5)24(23)20-12-10-19(17-33)11-13-20/h7-13,16,24H,6,14-15,34H2,1-5H3
• InChIKey: TVSNJHPFCKFFBE-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 105.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-(2-trimethylsilylethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?

The IUPAC name of 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) is 5-O-ethyl 3-O-(2-trimethylsilylethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-ethyl 3-O-(2-trimethylsilylethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-ethyl 3-O-(2-trimethylsilylethyl) 2-amino-4-(4-cyanophenyl)-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[Si](C)(C)C)C1c1ccc(C#N)cc1.

What is the InChIKey of 5-O-ethyl 3-O-(2-trimethylsilylethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?

The InChIKey is TVSNJHPFCKFFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O4Si/c1-6-38-27(36)23-18(2)35(22-9-7-8-21(16-22)29(30,31)32)26(34)25(28(37)39-14-15-40(3,4)5)24(23)20-12-10-19(17-33)11-13-20/h7-13,16,24H,6,14-15,34H2,1-5H3.

What are the key properties of 5-O-ethyl 3-O-(2-trimethylsilylethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?

5-O-ethyl 3-O-(2-trimethylsilylethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 571.67 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-ethyl 3-O-(2-trimethylsilylethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 58922512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).