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

C63H58F3N14O3+ — CID 165411090

About N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[7-fluoro-5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-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-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[7-fluoro-5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium (PubChem CID 165411090) has the molecular formula C63H58F3N14O3+ and a molecular weight of 1116.25 g/mol. Its IUPAC name is N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[7-fluoro-5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-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-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[7-fluoro-5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium
• PubChem CID: 165411090
• Molecular Formula: C63H58F3N14O3+
• Molecular Weight: 1116.25 g/mol
• Exact Mass: 1115.48
• IUPAC Name: N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[7-fluoro-5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium
• SMILES: Cn1cnnc1-c1cc(C#N)ccc1-c1cc(OCC[N+]#Cc2ccc(-c3cc(C4CC4)nc(N4Cc5c(F)cc(CNCC6(F)CCC6)cc5C4=O)c3)c(-c3nncn3C)c2)nc(N2Cc3ccc(CNCC4(F)CCC4)cc3C2=O)c1
• InChI: InChI=1S/C63H58F3N14O3/c1-77-36-71-75-58(77)49-19-38(28-67)6-11-47(49)45-26-56(79-32-43-8-5-39(20-48(43)60(79)81)30-69-34-62(65)13-3-14-62)74-57(27-45)83-18-17-68-29-40-7-12-46(50(21-40)59-76-72-37-78(59)2)44-24-54(42-9-10-42)73-55(25-44)80-33-52-51(61(80)82)22-41(23-53(52)64)31-70-35-63(66)15-4-16-63/h5-8,11-12,19-27,36-37,42,69-70H,3-4,9-10,13-18,30-35H2,1-2H3/q+1
• InChIKey: FECBWVHWECINDM-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 189.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.25
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[7-fluoro-5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-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-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[7-fluoro-5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium (CID 165411090) is N-[2-[[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[7-fluoro-5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-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-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[7-fluoro-5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-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-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[7-fluoro-5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium is Cn1cnnc1-c1cc(C#N)ccc1-c1cc(OCC[N+]#Cc2ccc(-c3cc(C4CC4)nc(N4Cc5c(F)cc(CNCC6(F)CCC6)cc5C4=O)c3)c(-c3nncn3C)c2)nc(N2Cc3ccc(CNCC4(F)CCC4)cc3C2=O)c1.

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

The InChIKey is FECBWVHWECINDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H58F3N14O3/c1-77-36-71-75-58(77)49-19-38(28-67)6-11-47(49)45-26-56(79-32-43-8-5-39(20-48(43)60(79)81)30-69-34-62(65)13-3-14-62)74-57(27-45)83-18-17-68-29-40-7-12-46(50(21-40)59-76-72-37-78(59)2)44-24-54(42-9-10-42)73-55(25-44)80-33-52-51(61(80)82)22-41(23-53(52)64)31-70-35-63(66)15-4-16-63/h5-8,11-12,19-27,36-37,42,69-70H,3-4,9-10,13-18,30-35H2,1-2H3/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-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[7-fluoro-5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-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-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[7-fluoro-5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium has a molecular weight of 1116.25 g/mol, XLogP of 10.33, 18 rotatable bonds, 2 hydrogen bond donors, and 14 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-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]oxy]ethyl]-4-[2-cyclopropyl-6-[7-fluoro-5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium is sourced from PubChem (CID 165411090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).