[2-[6-(1,3-thiazol-2-ylmethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone

C22H18F3N5O2S — CID 58075186

About [2-[6-(1,3-thiazol-2-ylmethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone

[2-[6-(1,3-thiazol-2-ylmethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 58075186) has the molecular formula C22H18F3N5O2S and a molecular weight of 473.48 g/mol. Its IUPAC name is [2-[6-(1,3-thiazol-2-ylmethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [2-[6-(1,3-thiazol-2-ylmethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone
• PubChem CID: 58075186
• Molecular Formula: C22H18F3N5O2S
• Molecular Weight: 473.48 g/mol
• Exact Mass: 473.11
• IUPAC Name: [2-[6-(1,3-thiazol-2-ylmethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone
• SMILES: O=C(c1ccccc1C(F)(F)F)N1CC2=C(C1)CN(c1ccc(OCc3nccs3)nn1)C2
• InChI: InChI=1S/C22H18F3N5O2S/c23-22(24,25)17-4-2-1-3-16(17)21(31)30-11-14-9-29(10-15(14)12-30)18-5-6-19(28-27-18)32-13-20-26-7-8-33-20/h1-8H,9-13H2
• InChIKey: NGNLYOYNCODTEW-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 71.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.48
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[6-(1,3-thiazol-2-ylmethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [2-[6-(1,3-thiazol-2-ylmethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 58075186) is [2-[6-(1,3-thiazol-2-ylmethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [2-[6-(1,3-thiazol-2-ylmethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [2-[6-(1,3-thiazol-2-ylmethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CC2=C(C1)CN(c1ccc(OCc3nccs3)nn1)C2.

What is the InChIKey of [2-[6-(1,3-thiazol-2-ylmethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone?

The InChIKey is NGNLYOYNCODTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2S/c23-22(24,25)17-4-2-1-3-16(17)21(31)30-11-14-9-29(10-15(14)12-30)18-5-6-19(28-27-18)32-13-20-26-7-8-33-20/h1-8H,9-13H2.

What are the key properties of [2-[6-(1,3-thiazol-2-ylmethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone?

[2-[6-(1,3-thiazol-2-ylmethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 473.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-(1,3-thiazol-2-ylmethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58075186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).