4-[2-ethoxy-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C30H28F3N7O3 — CID 165410878

About 4-[2-ethoxy-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-ethoxy-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165410878) has the molecular formula C30H28F3N7O3 and a molecular weight of 591.59 g/mol. Its IUPAC name is 4-[2-ethoxy-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-ethoxy-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 165410878
• Molecular Formula: C30H28F3N7O3
• Molecular Weight: 591.59 g/mol
• Exact Mass: 591.22
• IUPAC Name: 4-[2-ethoxy-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: CCOc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(COCCNC)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C30H28F3N7O3/c1-4-43-27-13-20(21-6-5-18(14-34)9-22(21)28-38-36-17-39(28)3)12-26(37-27)40-15-24-23(29(40)41)10-19(16-42-8-7-35-2)11-25(24)30(31,32)33/h5-6,9-13,17,35H,4,7-8,15-16H2,1-3H3
• InChIKey: VMOYPKAAPJZATP-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 118.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	4.73
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 4-[2-ethoxy-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 4-[2-ethoxy-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165410878) is 4-[2-ethoxy-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 4-[2-ethoxy-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 4-[2-ethoxy-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is CCOc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(COCCNC)cc3C(F)(F)F)C2=O)n1.

What is the InChIKey of 4-[2-ethoxy-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is VMOYPKAAPJZATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O3/c1-4-43-27-13-20(21-6-5-18(14-34)9-22(21)28-38-36-17-39(28)3)12-26(37-27)40-15-24-23(29(40)41)10-19(16-42-8-7-35-2)11-25(24)30(31,32)33/h5-6,9-13,17,35H,4,7-8,15-16H2,1-3H3.

What are the key properties of 4-[2-ethoxy-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

4-[2-ethoxy-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 591.59 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-ethoxy-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 165410878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).