6-(2,7-diazaspiro[3.5]nonan-2-yl)-2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C31H35F3N6O — CID 174254879

About 6-(2,7-diazaspiro[3.5]nonan-2-yl)-2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-(2,7-diazaspiro[3.5]nonan-2-yl)-2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 174254879) has the molecular formula C31H35F3N6O and a molecular weight of 564.66 g/mol. Its IUPAC name is 6-(2,7-diazaspiro[3.5]nonan-2-yl)-2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-(2,7-diazaspiro[3.5]nonan-2-yl)-2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 174254879
• Molecular Formula: C31H35F3N6O
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.28
• IUPAC Name: 6-(2,7-diazaspiro[3.5]nonan-2-yl)-2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC1CC(Cc2nncn2C)(c2cccc(N3Cc4c(cc(N5CC6(CCNCC6)C5)cc4C(F)(F)F)C3=O)c2)C1
• InChI: InChI=1S/C31H35F3N6O/c1-20-13-30(14-20,15-27-37-36-19-38(27)2)21-4-3-5-22(10-21)40-16-25-24(28(40)41)11-23(12-26(25)31(32,33)34)39-17-29(18-39)6-8-35-9-7-29/h3-5,10-12,19-20,35H,6-9,13-18H2,1-2H3
• InChIKey: IZBVITXKGKKXGL-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2,7-diazaspiro[3.5]nonan-2-yl)-2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 6-(2,7-diazaspiro[3.5]nonan-2-yl)-2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 174254879) is 6-(2,7-diazaspiro[3.5]nonan-2-yl)-2-[3-[3-methyl-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-(2,7-diazaspiro[3.5]nonan-2-yl)-2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 6-(2,7-diazaspiro[3.5]nonan-2-yl)-2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC1CC(Cc2nncn2C)(c2cccc(N3Cc4c(cc(N5CC6(CCNCC6)C5)cc4C(F)(F)F)C3=O)c2)C1.

What is the InChIKey of 6-(2,7-diazaspiro[3.5]nonan-2-yl)-2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is IZBVITXKGKKXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O/c1-20-13-30(14-20,15-27-37-36-19-38(27)2)21-4-3-5-22(10-21)40-16-25-24(28(40)41)11-23(12-26(25)31(32,33)34)39-17-29(18-39)6-8-35-9-7-29/h3-5,10-12,19-20,35H,6-9,13-18H2,1-2H3.

What are the key properties of 6-(2,7-diazaspiro[3.5]nonan-2-yl)-2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

6-(2,7-diazaspiro[3.5]nonan-2-yl)-2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 564.66 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,7-diazaspiro[3.5]nonan-2-yl)-2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 174254879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).