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

C30H32F3N5O — CID 139349808

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

6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349808) has the molecular formula C30H32F3N5O and a molecular weight of 535.61 g/mol. Its IUPAC name is 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 139349808
• Molecular Formula: C30H32F3N5O
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.26
• IUPAC Name: 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)CCC1
• InChI: InChI=1S/C30H32F3N5O/c1-36-19-34-35-26(36)15-29(6-3-7-29)21-4-2-5-22(14-21)38-17-24-23(27(38)39)12-20(13-25(24)30(31,32)33)16-37-11-10-28(18-37)8-9-28/h2,4-5,12-14,19H,3,6-11,15-18H2,1H3
• InChIKey: VSEHAWGWZUQWST-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349808) is 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)CCC1.

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

The InChIKey is VSEHAWGWZUQWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O/c1-36-19-34-35-26(36)15-29(6-3-7-29)21-4-2-5-22(14-21)38-17-24-23(27(38)39)12-20(13-25(24)30(31,32)33)16-37-11-10-28(18-37)8-9-28/h2,4-5,12-14,19H,3,6-11,15-18H2,1H3.

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

6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 535.61 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139349808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).