6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-[4-[[2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]methyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C58H50F6N12O2 — CID 165411644

About 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-[4-[[2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]methyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-[4-[[2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]methyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165411644) has the molecular formula C58H50F6N12O2 and a molecular weight of 1061.11 g/mol. Its IUPAC name is 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-[4-[[2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]methyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-[4-[[2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]methyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 165411644
• Molecular Formula: C58H50F6N12O2
• Molecular Weight: 1061.11 g/mol
• Exact Mass: 1060.41
• IUPAC Name: 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-[4-[[2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]methyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CCNc1cc(-c2ccccc2-c2nncn2CC2CC2c2cc(-c3ccccc3-c3nncn3C)cc(N3Cc4c(cccc4C(F)(F)F)C3=O)n2)cc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C58H50F6N12O2/c1-3-65-49-23-35(25-51(69-49)76-29-45-43(55(76)78)19-33(20-47(45)58(62,63)64)26-73-18-17-56(30-73)15-16-56)38-10-5-7-12-40(38)53-71-67-32-74(53)27-36-21-42(36)48-22-34(37-9-4-6-11-39(37)52-70-66-31-72(52)2)24-50(68-48)75-28-44-41(54(75)77)13-8-14-46(44)57(59,60)61/h4-14,19-20,22-25,31-32,36,42H,3,15-18,21,26-30H2,1-2H3,(H,65,69)
• InChIKey: KEULYKOVQNFNKQ-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 143.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.11
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-[4-[[2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]methyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-[4-[[2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]methyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165411644) is 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-[4-[[2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]methyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-[4-[[2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]methyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-[4-[[2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]methyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2ccccc2-c2nncn2CC2CC2c2cc(-c3ccccc3-c3nncn3C)cc(N3Cc4c(cccc4C(F)(F)F)C3=O)n2)cc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)n1.

What is the InChIKey of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-[4-[[2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]methyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is KEULYKOVQNFNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50F6N12O2/c1-3-65-49-23-35(25-51(69-49)76-29-45-43(55(76)78)19-33(20-47(45)58(62,63)64)26-73-18-17-56(30-73)15-16-56)38-10-5-7-12-40(38)53-71-67-32-74(53)27-36-21-42(36)48-22-34(37-9-4-6-11-39(37)52-70-66-31-72(52)2)24-50(68-48)75-28-44-41(54(75)77)13-8-14-46(44)57(59,60)61/h4-14,19-20,22-25,31-32,36,42H,3,15-18,21,26-30H2,1-2H3,(H,65,69).

What are the key properties of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-[4-[[2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]methyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-[4-[[2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]methyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 1061.11 g/mol, XLogP of 11.44, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-[4-[[2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]cyclopropyl]methyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).