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

C30H30F3N3O6 — CID 58922441

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

5-O-[(2S)-4-ethoxy-4-oxobutan-2-yl] 3-O-ethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 58922441) has the molecular formula C30H30F3N3O6 and a molecular weight of 585.58 g/mol. Its IUPAC name is 5-O-[(2S)-4-ethoxy-4-oxobutan-2-yl] 3-O-ethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[(2S)-4-ethoxy-4-oxobutan-2-yl] 3-O-ethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
• PubChem CID: 58922441
• Molecular Formula: C30H30F3N3O6
• Molecular Weight: 585.58 g/mol
• Exact Mass: 585.21
• IUPAC Name: 5-O-[(2S)-4-ethoxy-4-oxobutan-2-yl] 3-O-ethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C[C@H](C)OC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(N)=C(C(=O)OCC)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C30H30F3N3O6/c1-5-40-23(37)14-17(3)42-29(39)24-18(4)36(22-9-7-8-21(15-22)30(31,32)33)27(35)26(28(38)41-6-2)25(24)20-12-10-19(16-34)11-13-20/h7-13,15,17,25H,5-6,14,35H2,1-4H3/t17-,25?/m0/s1
• InChIKey: HLZGBOHIGFAJCB-LFUZPPSTSA-N
• XLogP: 5.07
• TPSA: 131.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-O-[(2S)-4-ethoxy-4-oxobutan-2-yl] 3-O-ethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 58922441) is 5-O-[(2S)-4-ethoxy-4-oxobutan-2-yl] 3-O-ethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-[(2S)-4-ethoxy-4-oxobutan-2-yl] 3-O-ethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C[C@H](C)OC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(N)=C(C(=O)OCC)C1c1ccc(C#N)cc1.

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

The InChIKey is HLZGBOHIGFAJCB-LFUZPPSTSA-N. The full InChI is InChI=1S/C30H30F3N3O6/c1-5-40-23(37)14-17(3)42-29(39)24-18(4)36(22-9-7-8-21(15-22)30(31,32)33)27(35)26(28(38)41-6-2)25(24)20-12-10-19(16-34)11-13-20/h7-13,15,17,25H,5-6,14,35H2,1-4H3/t17-,25?/m0/s1.

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

5-O-[(2S)-4-ethoxy-4-oxobutan-2-yl] 3-O-ethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 585.58 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[(2S)-4-ethoxy-4-oxobutan-2-yl] 3-O-ethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 58922441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).