8-[5-bromo-2-(bromomethyl)-3-fluorophenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C24H22Br2F4N4O — CID 178085006

About 8-[5-bromo-2-(bromomethyl)-3-fluorophenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[5-bromo-2-(bromomethyl)-3-fluorophenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 178085006) has the molecular formula C24H22Br2F4N4O and a molecular weight of 618.27 g/mol. Its IUPAC name is 8-[5-bromo-2-(bromomethyl)-3-fluorophenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[5-bromo-2-(bromomethyl)-3-fluorophenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 178085006
• Molecular Formula: C24H22Br2F4N4O
• Molecular Weight: 618.27 g/mol
• Exact Mass: 616.01
• IUPAC Name: 8-[5-bromo-2-(bromomethyl)-3-fluorophenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: O=C1NC(c2ccc(C(F)(F)F)nc2C2CCC2)=NC12CCN(c1cc(Br)cc(F)c1CBr)CC2
• InChI: InChI=1S/C24H22Br2F4N4O/c25-12-16-17(27)10-14(26)11-18(16)34-8-6-23(7-9-34)22(35)32-21(33-23)15-4-5-19(24(28,29)30)31-20(15)13-2-1-3-13/h4-5,10-11,13H,1-3,6-9,12H2,(H,32,33,35)
• InChIKey: OZASLGLPSVPALI-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 57.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.27
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[5-bromo-2-(bromomethyl)-3-fluorophenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[5-bromo-2-(bromomethyl)-3-fluorophenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 178085006) is 8-[5-bromo-2-(bromomethyl)-3-fluorophenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[5-bromo-2-(bromomethyl)-3-fluorophenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[5-bromo-2-(bromomethyl)-3-fluorophenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is O=C1NC(c2ccc(C(F)(F)F)nc2C2CCC2)=NC12CCN(c1cc(Br)cc(F)c1CBr)CC2.

What is the InChIKey of 8-[5-bromo-2-(bromomethyl)-3-fluorophenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is OZASLGLPSVPALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2F4N4O/c25-12-16-17(27)10-14(26)11-18(16)34-8-6-23(7-9-34)22(35)32-21(33-23)15-4-5-19(24(28,29)30)31-20(15)13-2-1-3-13/h4-5,10-11,13H,1-3,6-9,12H2,(H,32,33,35).

What are the key properties of 8-[5-bromo-2-(bromomethyl)-3-fluorophenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[5-bromo-2-(bromomethyl)-3-fluorophenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 618.27 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-bromo-2-(bromomethyl)-3-fluorophenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 178085006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).