4-[[6-[5-[[(3R)-3-ethoxy-3-methylpyrrolidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile

C36H36F6N8O2 — CID 174272861

About 4-[[6-[5-[[(3R)-3-ethoxy-3-methylpyrrolidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile

4-[[6-[5-[[(3R)-3-ethoxy-3-methylpyrrolidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile (PubChem CID 174272861) has the molecular formula C36H36F6N8O2 and a molecular weight of 726.73 g/mol. Its IUPAC name is 4-[[6-[5-[[(3R)-3-ethoxy-3-methylpyrrolidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile.

Molecular Properties

• Compound Name: 4-[[6-[5-[[(3R)-3-ethoxy-3-methylpyrrolidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile
• PubChem CID: 174272861
• Molecular Formula: C36H36F6N8O2
• Molecular Weight: 726.73 g/mol
• Exact Mass: 726.29
• IUPAC Name: 4-[[6-[5-[[(3R)-3-ethoxy-3-methylpyrrolidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile
• SMILES: CCO[C@]1(C)CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(-c4cc(C(F)(F)F)ccc4-c4nncn4C)cc(NCCCC#N)n2)C3=O)C1
• InChI: InChI=1S/C36H36F6N8O2/c1-4-52-34(2)9-12-49(20-34)18-22-13-27-28(29(14-22)36(40,41)42)19-50(33(27)51)31-16-23(15-30(46-31)44-11-6-5-10-43)26-17-24(35(37,38)39)7-8-25(26)32-47-45-21-48(32)3/h7-8,13-17,21H,4-6,9,11-12,18-20H2,1-3H3,(H,44,46)/t34-/m1/s1
• InChIKey: YPGWTYXYEJAUKA-UUWRZZSWSA-N
• XLogP: 7.46
• TPSA: 112.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.73
LogP ≤ 5	7.46
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-[[6-[5-[[(3R)-3-ethoxy-3-methylpyrrolidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile?

The IUPAC name of 4-[[6-[5-[[(3R)-3-ethoxy-3-methylpyrrolidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile (CID 174272861) is 4-[[6-[5-[[(3R)-3-ethoxy-3-methylpyrrolidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile.

What is the SMILES notation for 4-[[6-[5-[[(3R)-3-ethoxy-3-methylpyrrolidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile?

The canonical SMILES for 4-[[6-[5-[[(3R)-3-ethoxy-3-methylpyrrolidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile is CCO[C@]1(C)CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(-c4cc(C(F)(F)F)ccc4-c4nncn4C)cc(NCCCC#N)n2)C3=O)C1.

What is the InChIKey of 4-[[6-[5-[[(3R)-3-ethoxy-3-methylpyrrolidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile?

The InChIKey is YPGWTYXYEJAUKA-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H36F6N8O2/c1-4-52-34(2)9-12-49(20-34)18-22-13-27-28(29(14-22)36(40,41)42)19-50(33(27)51)31-16-23(15-30(46-31)44-11-6-5-10-43)26-17-24(35(37,38)39)7-8-25(26)32-47-45-21-48(32)3/h7-8,13-17,21H,4-6,9,11-12,18-20H2,1-3H3,(H,44,46)/t34-/m1/s1.

What are the key properties of 4-[[6-[5-[[(3R)-3-ethoxy-3-methylpyrrolidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile?

4-[[6-[5-[[(3R)-3-ethoxy-3-methylpyrrolidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile has a molecular weight of 726.73 g/mol, XLogP of 7.46, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[5-[[(3R)-3-ethoxy-3-methylpyrrolidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile is sourced from PubChem (CID 174272861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).