2-[1-[[6-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[[3-[2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]acetonitrilium

C68H65F7N17O3+ — CID 171515495

About 2-[1-[[6-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[[3-[2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]acetonitrilium

2-[1-[[6-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[[3-[2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]acetonitrilium (PubChem CID 171515495) has the molecular formula C68H65F7N17O3+ and a molecular weight of 1301.37 g/mol. Its IUPAC name is 2-[1-[[6-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[[3-[2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]acetonitrilium.

Molecular Properties

• Compound Name: 2-[1-[[6-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[[3-[2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]acetonitrilium
• PubChem CID: 171515495
• Molecular Formula: C68H65F7N17O3+
• Molecular Weight: 1301.37 g/mol
• Exact Mass: 1300.53
• IUPAC Name: 2-[1-[[6-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[[3-[2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]acetonitrilium
• SMILES: COCCNCc1cc(F)c2c(c1)C(=O)N(c1cc(-c3cc(C(F)(F)F)ccc3-c3nncn3C[N+]#CCC3(Nc4cc(-c5cc(C)ncc5-c5nncn5C)cc(N5Cc6c(cc(CN7CCC8(CCC8)C7)cc6C(F)(F)F)C5=O)n4)CC3)cc(NC3(CC#N)CC3)n1)C2
• InChI: InChI=1S/C68H65F7N17O3/c1-40-21-47(51(32-79-40)60-86-80-38-88(60)2)43-26-57(83-58(28-43)91-34-52-49(62(91)93)23-42(24-54(52)68(73,74)75)33-89-19-15-64(36-89)7-4-8-64)85-66(11-12-66)14-17-78-37-90-39-81-87-61(90)46-6-5-45(67(70,71)72)30-48(46)44-27-56(84-65(9-10-65)13-16-76)82-59(29-44)92-35-53-50(63(92)94)22-41(25-55(53)69)31-77-18-20-95-3/h5-6,21-30,32,38-39,77H,4,7-15,18-20,31,33-37H2,1-3H3,(H,82,84)(H,83,85)/q+1
• InChIKey: SLPMJYDMYSZQFW-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 217.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.37
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[[3-[2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]acetonitrilium?

The IUPAC name of 2-[1-[[6-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[[3-[2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]acetonitrilium (CID 171515495) is 2-[1-[[6-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[[3-[2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]acetonitrilium.

What is the SMILES notation for 2-[1-[[6-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[[3-[2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]acetonitrilium?

The canonical SMILES for 2-[1-[[6-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[[3-[2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]acetonitrilium is COCCNCc1cc(F)c2c(c1)C(=O)N(c1cc(-c3cc(C(F)(F)F)ccc3-c3nncn3C[N+]#CCC3(Nc4cc(-c5cc(C)ncc5-c5nncn5C)cc(N5Cc6c(cc(CN7CCC8(CCC8)C7)cc6C(F)(F)F)C5=O)n4)CC3)cc(NC3(CC#N)CC3)n1)C2.

What is the InChIKey of 2-[1-[[6-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[[3-[2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]acetonitrilium?

The InChIKey is SLPMJYDMYSZQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H65F7N17O3/c1-40-21-47(51(32-79-40)60-86-80-38-88(60)2)43-26-57(83-58(28-43)91-34-52-49(62(91)93)23-42(24-54(52)68(73,74)75)33-89-19-15-64(36-89)7-4-8-64)85-66(11-12-66)14-17-78-37-90-39-81-87-61(90)46-6-5-45(67(70,71)72)30-48(46)44-27-56(84-65(9-10-65)13-16-76)82-59(29-44)92-35-53-50(63(92)94)22-41(25-55(53)69)31-77-18-20-95-3/h5-6,21-30,32,38-39,77H,4,7-15,18-20,31,33-37H2,1-3H3,(H,82,84)(H,83,85)/q+1.

What are the key properties of 2-[1-[[6-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[[3-[2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]acetonitrilium?

2-[1-[[6-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[[3-[2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]acetonitrilium has a molecular weight of 1301.37 g/mol, XLogP of 12.36, 20 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]-N-[[3-[2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]acetonitrilium is sourced from PubChem (CID 171515495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).