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

C31H32F3N3O6 — CID 67556113

About 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

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 (PubChem CID 67556113) has the molecular formula C31H32F3N3O6 and a molecular weight of 599.61 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 67556113
• Molecular Formula: C31H32F3N3O6
• Molecular Weight: 599.61 g/mol
• Exact Mass: 599.22
• IUPAC Name: 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
• SMILES: CCCCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)O[C@@H](C)C(=O)C(C)O)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C31H32F3N3O6/c1-5-6-14-42-29(40)26-25(21-12-10-20(16-35)11-13-21)24(30(41)43-19(4)27(39)18(3)38)17(2)37(28(26)36)23-9-7-8-22(15-23)31(32,33)34/h7-13,15,18-19,25,38H,5-6,14,36H2,1-4H3/t18?,19-,25?/m0/s1
• InChIKey: NELPMKSYPDSEHC-CSKUQDPHSA-N
• XLogP: 4.85
• TPSA: 142.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.61
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
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-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)O[C@@H](C)C(=O)C(C)O)C1c1ccc(C#N)cc1.

What is the InChIKey of 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?

The InChIKey is NELPMKSYPDSEHC-CSKUQDPHSA-N. The full InChI is InChI=1S/C31H32F3N3O6/c1-5-6-14-42-29(40)26-25(21-12-10-20(16-35)11-13-21)24(30(41)43-19(4)27(39)18(3)38)17(2)37(28(26)36)23-9-7-8-22(15-23)31(32,33)34/h7-13,15,18-19,25,38H,5-6,14,36H2,1-4H3/t18?,19-,25?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 599.61 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 67556113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).