4-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C31H30F3N7O3 — CID 165410782

About 4-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165410782) has the molecular formula C31H30F3N7O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is 4-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 165410782
• Molecular Formula: C31H30F3N7O3
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.24
• IUPAC Name: 4-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: CCNc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(COCC(C)(C)O)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C31H30F3N7O3/c1-5-36-26-11-20(21-7-6-18(13-35)8-22(21)28-39-37-17-40(28)4)12-27(38-26)41-14-24-23(29(41)42)9-19(10-25(24)31(32,33)34)15-44-16-30(2,3)43/h6-12,17,43H,5,14-16H2,1-4H3,(H,36,38)
• InChIKey: BIRLLTDZICOPKD-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 129.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165410782) is 4-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is CCNc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(COCC(C)(C)O)cc3C(F)(F)F)C2=O)n1.

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

The InChIKey is BIRLLTDZICOPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O3/c1-5-36-26-11-20(21-7-6-18(13-35)8-22(21)28-39-37-17-40(28)4)12-27(38-26)41-14-24-23(29(41)42)9-19(10-25(24)31(32,33)34)15-44-16-30(2,3)43/h6-12,17,43H,5,14-16H2,1-4H3,(H,36,38).

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

4-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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 605.62 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-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 165410782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).