8-[(6-bromo-2-pyridinyl)sulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C19H16BrF3N4O4S — CID 89113332

About 8-[(6-bromo-2-pyridinyl)sulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[(6-bromo-2-pyridinyl)sulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 89113332) has the molecular formula C19H16BrF3N4O4S and a molecular weight of 533.33 g/mol. Its IUPAC name is 8-[(6-bromo-2-pyridinyl)sulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[(6-bromo-2-pyridinyl)sulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 89113332
• Molecular Formula: C19H16BrF3N4O4S
• Molecular Weight: 533.33 g/mol
• Exact Mass: 532.00
• IUPAC Name: 8-[(6-bromo-2-pyridinyl)sulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: O=C1NC(c2cccc(OC(F)(F)F)c2)=NC12CCN(S(=O)(=O)c1cccc(Br)n1)CC2
• InChI: InChI=1S/C19H16BrF3N4O4S/c20-14-5-2-6-15(24-14)32(29,30)27-9-7-18(8-10-27)17(28)25-16(26-18)12-3-1-4-13(11-12)31-19(21,22)23/h1-6,11H,7-10H2,(H,25,26,28)
• InChIKey: FLMUIGGQUQQADX-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 100.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.33
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(6-bromo-2-pyridinyl)sulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[(6-bromo-2-pyridinyl)sulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 89113332) is 8-[(6-bromo-2-pyridinyl)sulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[(6-bromo-2-pyridinyl)sulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[(6-bromo-2-pyridinyl)sulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is O=C1NC(c2cccc(OC(F)(F)F)c2)=NC12CCN(S(=O)(=O)c1cccc(Br)n1)CC2.

What is the InChIKey of 8-[(6-bromo-2-pyridinyl)sulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is FLMUIGGQUQQADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF3N4O4S/c20-14-5-2-6-15(24-14)32(29,30)27-9-7-18(8-10-27)17(28)25-16(26-18)12-3-1-4-13(11-12)31-19(21,22)23/h1-6,11H,7-10H2,(H,25,26,28).

What are the key properties of 8-[(6-bromo-2-pyridinyl)sulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[(6-bromo-2-pyridinyl)sulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 533.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(6-bromo-2-pyridinyl)sulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 89113332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).