[2-[6-(2-cyclopropylethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid

C25H24F6N4O4 — CID 87119935

About [2-[6-(2-cyclopropylethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid

[2-[6-(2-cyclopropylethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 87119935) has the molecular formula C25H24F6N4O4 and a molecular weight of 558.48 g/mol. Its IUPAC name is [2-[6-(2-cyclopropylethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [2-[6-(2-cyclopropylethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 87119935
• Molecular Formula: C25H24F6N4O4
• Molecular Weight: 558.48 g/mol
• Exact Mass: 558.17
• IUPAC Name: [2-[6-(2-cyclopropylethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1ccccc1C(F)(F)F)N1CC2=C(C1)CN(c1ccc(OCCC3CC3)nn1)C2
• InChI: InChI=1S/C23H23F3N4O2.C2HF3O2/c24-23(25,26)19-4-2-1-3-18(19)22(31)30-13-16-11-29(12-17(16)14-30)20-7-8-21(28-27-20)32-10-9-15-5-6-15;3-2(4,5)1(6)7/h1-4,7-8,15H,5-6,9-14H2;(H,6,7)
• InChIKey: XPEFAJSCJPNTBZ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[6-(2-cyclopropylethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid (CID 87119935) is [2-[6-(2-cyclopropylethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for [2-[6-(2-cyclopropylethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccc1C(F)(F)F)N1CC2=C(C1)CN(c1ccc(OCCC3CC3)nn1)C2.

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

The InChIKey is XPEFAJSCJPNTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2.C2HF3O2/c24-23(25,26)19-4-2-1-3-18(19)22(31)30-13-16-11-29(12-17(16)14-30)20-7-8-21(28-27-20)32-10-9-15-5-6-15;3-2(4,5)1(6)7/h1-4,7-8,15H,5-6,9-14H2;(H,6,7).

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

[2-[6-(2-cyclopropylethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 558.48 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-(2-cyclopropylethoxy)pyridazin-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87119935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).