3-[[4-cyclobutyl-6-[5-[[(1-methylcyclobutyl)amino]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile;ethane;4-methyl-1,2,4-triazole

C32H44N8OS — CID 169179590

About 3-[[4-cyclobutyl-6-[5-[[(1-methylcyclobutyl)amino]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile;ethane;4-methyl-1,2,4-triazole

3-[[4-cyclobutyl-6-[5-[[(1-methylcyclobutyl)amino]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile;ethane;4-methyl-1,2,4-triazole (PubChem CID 169179590) has the molecular formula C32H44N8OS and a molecular weight of 588.83 g/mol. Its IUPAC name is 3-[[4-cyclobutyl-6-[5-[[(1-methylcyclobutyl)amino]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile;ethane;4-methyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[[4-cyclobutyl-6-[5-[[(1-methylcyclobutyl)amino]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile;ethane;4-methyl-1,2,4-triazole
• PubChem CID: 169179590
• Molecular Formula: C32H44N8OS
• Molecular Weight: 588.83 g/mol
• Exact Mass: 588.34
• IUPAC Name: 3-[[4-cyclobutyl-6-[5-[[(1-methylcyclobutyl)amino]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile;ethane;4-methyl-1,2,4-triazole
• SMILES: CC.CSc1cc(CNC2(C)CCC2)cc2c1CN(c1cc(C3CCC3)cc(NCCC#N)n1)C2=O.Cn1cnnc1
• InChI: InChI=1S/C27H33N5OS.C3H5N3.C2H6/c1-27(8-4-9-27)30-16-18-12-21-22(23(13-18)34-2)17-32(26(21)33)25-15-20(19-6-3-7-19)14-24(31-25)29-11-5-10-28;1-6-2-4-5-3-6;1-2/h12-15,19,30H,3-9,11,16-17H2,1-2H3,(H,29,31);2-3H,1H3;1-2H3
• InChIKey: GYAAIDWGOPHTOX-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 111.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	6.43
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-[[4-cyclobutyl-6-[5-[[(1-methylcyclobutyl)amino]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile;ethane;4-methyl-1,2,4-triazole?

The IUPAC name of 3-[[4-cyclobutyl-6-[5-[[(1-methylcyclobutyl)amino]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile;ethane;4-methyl-1,2,4-triazole (CID 169179590) is 3-[[4-cyclobutyl-6-[5-[[(1-methylcyclobutyl)amino]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile;ethane;4-methyl-1,2,4-triazole.

What is the SMILES notation for 3-[[4-cyclobutyl-6-[5-[[(1-methylcyclobutyl)amino]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile;ethane;4-methyl-1,2,4-triazole?

The canonical SMILES for 3-[[4-cyclobutyl-6-[5-[[(1-methylcyclobutyl)amino]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile;ethane;4-methyl-1,2,4-triazole is CC.CSc1cc(CNC2(C)CCC2)cc2c1CN(c1cc(C3CCC3)cc(NCCC#N)n1)C2=O.Cn1cnnc1.

What is the InChIKey of 3-[[4-cyclobutyl-6-[5-[[(1-methylcyclobutyl)amino]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile;ethane;4-methyl-1,2,4-triazole?

The InChIKey is GYAAIDWGOPHTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5OS.C3H5N3.C2H6/c1-27(8-4-9-27)30-16-18-12-21-22(23(13-18)34-2)17-32(26(21)33)25-15-20(19-6-3-7-19)14-24(31-25)29-11-5-10-28;1-6-2-4-5-3-6;1-2/h12-15,19,30H,3-9,11,16-17H2,1-2H3,(H,29,31);2-3H,1H3;1-2H3.

What are the key properties of 3-[[4-cyclobutyl-6-[5-[[(1-methylcyclobutyl)amino]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile;ethane;4-methyl-1,2,4-triazole?

3-[[4-cyclobutyl-6-[5-[[(1-methylcyclobutyl)amino]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile;ethane;4-methyl-1,2,4-triazole has a molecular weight of 588.83 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-cyclobutyl-6-[5-[[(1-methylcyclobutyl)amino]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile;ethane;4-methyl-1,2,4-triazole is sourced from PubChem (CID 169179590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).