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

C29H30F3N3O6 — CID 58922442

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

3-O-ethyl 5-O-methyl 2-amino-4-(4-cyanophenyl)-6-(2-ethoxyethoxymethyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 58922442) has the molecular formula C29H30F3N3O6 and a molecular weight of 573.57 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-amino-4-(4-cyanophenyl)-6-(2-ethoxyethoxymethyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-methyl 2-amino-4-(4-cyanophenyl)-6-(2-ethoxyethoxymethyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
• PubChem CID: 58922442
• Molecular Formula: C29H30F3N3O6
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.21
• IUPAC Name: 3-O-ethyl 5-O-methyl 2-amino-4-(4-cyanophenyl)-6-(2-ethoxyethoxymethyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
• SMILES: CCOCCOCC1=C(C(=O)OC)C(c2ccc(C#N)cc2)C(C(=O)OCC)=C(N)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H30F3N3O6/c1-4-39-13-14-40-17-22-24(27(36)38-3)23(19-11-9-18(16-33)10-12-19)25(28(37)41-5-2)26(34)35(22)21-8-6-7-20(15-21)29(30,31)32/h6-12,15,23H,4-5,13-14,17,34H2,1-3H3
• InChIKey: ICOFDVSFYQWDMP-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 124.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

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

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

The canonical SMILES for 3-O-ethyl 5-O-methyl 2-amino-4-(4-cyanophenyl)-6-(2-ethoxyethoxymethyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is CCOCCOCC1=C(C(=O)OC)C(c2ccc(C#N)cc2)C(C(=O)OCC)=C(N)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is ICOFDVSFYQWDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O6/c1-4-39-13-14-40-17-22-24(27(36)38-3)23(19-11-9-18(16-33)10-12-19)25(28(37)41-5-2)26(34)35(22)21-8-6-7-20(15-21)29(30,31)32/h6-12,15,23H,4-5,13-14,17,34H2,1-3H3.

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

3-O-ethyl 5-O-methyl 2-amino-4-(4-cyanophenyl)-6-(2-ethoxyethoxymethyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 573.57 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-methyl 2-amino-4-(4-cyanophenyl)-6-(2-ethoxyethoxymethyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 58922442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).