N-[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[ethyl(oxetan-3-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]-4-[2-cyclopropyl-6-[6-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium

C60H53FN13O4+ — CID 165411370

About N-[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[ethyl(oxetan-3-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]-4-[2-cyclopropyl-6-[6-fluoro-5-(hydroxymethyl)-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-[[ethyl(oxetan-3-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]-4-[2-cyclopropyl-6-[6-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium (PubChem CID 165411370) has the molecular formula C60H53FN13O4+ and a molecular weight of 1039.17 g/mol. Its IUPAC name is N-[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[ethyl(oxetan-3-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]-4-[2-cyclopropyl-6-[6-fluoro-5-(hydroxymethyl)-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-[[ethyl(oxetan-3-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]-4-[2-cyclopropyl-6-[6-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium
• PubChem CID: 165411370
• Molecular Formula: C60H53FN13O4+
• Molecular Weight: 1039.17 g/mol
• Exact Mass: 1038.43
• IUPAC Name: N-[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[ethyl(oxetan-3-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]-4-[2-cyclopropyl-6-[6-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium
• SMILES: CCN(Cc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3[N+]#Cc3ccc(-c4cc(C5CC5)nc(N5Cc6cc(F)c(CO)cc6C5=O)c4)c(-c4nncn4C)c3)n1)C2)CC1COC1
• InChI: InChI=1S/C60H53FN13O4/c1-4-72(26-37-30-78-31-37)25-36-5-8-39-27-73(59(76)46(39)15-36)56-21-41(44-11-6-34(23-62)13-48(44)57-68-64-32-70(57)2)19-54(67-56)50-22-53(50)63-24-35-7-12-45(49(14-35)58-69-65-33-71(58)3)40-18-52(38-9-10-38)66-55(20-40)74-28-42-17-51(61)43(29-75)16-47(42)60(74)77/h5-8,11-21,32-33,37-38,50,53,75H,4,9-10,22,25-31H2,1-3H3/q+1
• InChIKey: FXPKVYFLXCLZML-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 188.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.17
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-[[ethyl(oxetan-3-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]-4-[2-cyclopropyl-6-[6-fluoro-5-(hydroxymethyl)-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-[[ethyl(oxetan-3-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]-4-[2-cyclopropyl-6-[6-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium (CID 165411370) is N-[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[[ethyl(oxetan-3-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]-4-[2-cyclopropyl-6-[6-fluoro-5-(hydroxymethyl)-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-[[ethyl(oxetan-3-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]-4-[2-cyclopropyl-6-[6-fluoro-5-(hydroxymethyl)-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-[[ethyl(oxetan-3-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]-4-[2-cyclopropyl-6-[6-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium is CCN(Cc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3[N+]#Cc3ccc(-c4cc(C5CC5)nc(N5Cc6cc(F)c(CO)cc6C5=O)c4)c(-c4nncn4C)c3)n1)C2)CC1COC1.

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

The InChIKey is FXPKVYFLXCLZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H53FN13O4/c1-4-72(26-37-30-78-31-37)25-36-5-8-39-27-73(59(76)46(39)15-36)56-21-41(44-11-6-34(23-62)13-48(44)57-68-64-32-70(57)2)19-54(67-56)50-22-53(50)63-24-35-7-12-45(49(14-35)58-69-65-33-71(58)3)40-18-52(38-9-10-38)66-55(20-40)74-28-42-17-51(61)43(29-75)16-47(42)60(74)77/h5-8,11-21,32-33,37-38,50,53,75H,4,9-10,22,25-31H2,1-3H3/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-[[ethyl(oxetan-3-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]-4-[2-cyclopropyl-6-[6-fluoro-5-(hydroxymethyl)-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-[[ethyl(oxetan-3-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]-4-[2-cyclopropyl-6-[6-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium has a molecular weight of 1039.17 g/mol, XLogP of 8.81, 14 rotatable bonds, 1 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-[[ethyl(oxetan-3-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]-4-[2-cyclopropyl-6-[6-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrilium is sourced from PubChem (CID 165411370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).