2-[2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2-azaspiro[3.5]nonane-7-carbaldehyde

C33H36F3N5O2 — CID 174256260

About 2-[2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2-azaspiro[3.5]nonane-7-carbaldehyde

2-[2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2-azaspiro[3.5]nonane-7-carbaldehyde (PubChem CID 174256260) has the molecular formula C33H36F3N5O2 and a molecular weight of 591.68 g/mol. Its IUPAC name is 2-[2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2-azaspiro[3.5]nonane-7-carbaldehyde.

Molecular Properties

• Compound Name: 2-[2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2-azaspiro[3.5]nonane-7-carbaldehyde
• PubChem CID: 174256260
• Molecular Formula: C33H36F3N5O2
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.28
• IUPAC Name: 2-[2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2-azaspiro[3.5]nonane-7-carbaldehyde
• SMILES: CC1CC(Cc2nncn2C)(c2cccc(N3Cc4c(cc(N5CC6(CCC(C=O)CC6)C5)cc4C(F)(F)F)C3=O)c2)C1
• InChI: InChI=1S/C33H36F3N5O2/c1-21-13-32(14-21,15-29-38-37-20-39(29)2)23-4-3-5-24(10-23)41-16-27-26(30(41)43)11-25(12-28(27)33(34,35)36)40-18-31(19-40)8-6-22(17-42)7-9-31/h3-5,10-12,17,20-22H,6-9,13-16,18-19H2,1-2H3
• InChIKey: JPDJIPFVLCHXON-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2-azaspiro[3.5]nonane-7-carbaldehyde?

The IUPAC name of 2-[2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2-azaspiro[3.5]nonane-7-carbaldehyde (CID 174256260) is 2-[2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2-azaspiro[3.5]nonane-7-carbaldehyde.

What is the SMILES notation for 2-[2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2-azaspiro[3.5]nonane-7-carbaldehyde?

The canonical SMILES for 2-[2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2-azaspiro[3.5]nonane-7-carbaldehyde is CC1CC(Cc2nncn2C)(c2cccc(N3Cc4c(cc(N5CC6(CCC(C=O)CC6)C5)cc4C(F)(F)F)C3=O)c2)C1.

What is the InChIKey of 2-[2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2-azaspiro[3.5]nonane-7-carbaldehyde?

The InChIKey is JPDJIPFVLCHXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O2/c1-21-13-32(14-21,15-29-38-37-20-39(29)2)23-4-3-5-24(10-23)41-16-27-26(30(41)43)11-25(12-28(27)33(34,35)36)40-18-31(19-40)8-6-22(17-42)7-9-31/h3-5,10-12,17,20-22H,6-9,13-16,18-19H2,1-2H3.

What are the key properties of 2-[2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2-azaspiro[3.5]nonane-7-carbaldehyde?

2-[2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2-azaspiro[3.5]nonane-7-carbaldehyde has a molecular weight of 591.68 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2-azaspiro[3.5]nonane-7-carbaldehyde is sourced from PubChem (CID 174256260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).