N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[5-(2-hydroxyethoxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium

C60H52F6N13O6+ — CID 165410975

About N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[5-(2-hydroxyethoxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium

N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[5-(2-hydroxyethoxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium (PubChem CID 165410975) has the molecular formula C60H52F6N13O6+ and a molecular weight of 1165.15 g/mol. Its IUPAC name is N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[5-(2-hydroxyethoxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium.

Molecular Properties

• Compound Name: N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[5-(2-hydroxyethoxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium
• PubChem CID: 165410975
• Molecular Formula: C60H52F6N13O6+
• Molecular Weight: 1165.15 g/mol
• Exact Mass: 1164.41
• IUPAC Name: N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[5-(2-hydroxyethoxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium
• SMILES: CNCCOCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(OCC[N+]#Cc3ccc(-c4cc(C5CC5)nc(N5Cc6c(cc(COCCO)cc6C(F)(F)F)C5=O)c4)c(-c4nncn4C)c3)n1)C2=O
• InChI: InChI=1S/C60H52F6N13O6/c1-68-10-13-83-30-36-18-46-48(49(20-36)59(61,62)63)29-79(58(46)82)53-24-40(42-8-4-34(26-67)16-43(42)55-74-70-32-76(55)2)25-54(73-53)85-14-11-69-27-35-5-9-41(44(17-35)56-75-71-33-77(56)3)39-22-51(38-6-7-38)72-52(23-39)78-28-47-45(57(78)81)19-37(31-84-15-12-80)21-50(47)60(64,65)66/h4-5,8-9,16-25,32-33,38,68,80H,6-7,10-15,28-31H2,1-3H3/q+1
• InChIKey: WYJODYHYKGZCGT-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 215.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.15
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[5-(2-hydroxyethoxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium?

The IUPAC name of N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[5-(2-hydroxyethoxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium (CID 165410975) is N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[5-(2-hydroxyethoxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium.

What is the SMILES notation for N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[5-(2-hydroxyethoxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium?

The canonical SMILES for N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[5-(2-hydroxyethoxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium is CNCCOCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(OCC[N+]#Cc3ccc(-c4cc(C5CC5)nc(N5Cc6c(cc(COCCO)cc6C(F)(F)F)C5=O)c4)c(-c4nncn4C)c3)n1)C2=O.

What is the InChIKey of N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[5-(2-hydroxyethoxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium?

The InChIKey is WYJODYHYKGZCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52F6N13O6/c1-68-10-13-83-30-36-18-46-48(49(20-36)59(61,62)63)29-79(58(46)82)53-24-40(42-8-4-34(26-67)16-43(42)55-74-70-32-76(55)2)25-54(73-53)85-14-11-69-27-35-5-9-41(44(17-35)56-75-71-33-77(56)3)39-22-51(38-6-7-38)72-52(23-39)78-28-47-45(57(78)81)19-37(31-84-15-12-80)21-50(47)60(64,65)66/h4-5,8-9,16-25,32-33,38,68,80H,6-7,10-15,28-31H2,1-3H3/q+1.

What are the key properties of N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[5-(2-hydroxyethoxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium?

N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[5-(2-hydroxyethoxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium has a molecular weight of 1165.15 g/mol, XLogP of 9.51, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[2-(methylamino)ethoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[5-(2-hydroxyethoxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium is sourced from PubChem (CID 165410975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).