1-[6-(aminomethyl)pyridazin-3-yl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;2,2,2-trifluoroacetic acid

C28H24F6N4O6 — CID 76526744

About 1-[6-(aminomethyl)pyridazin-3-yl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;2,2,2-trifluoroacetic acid

1-[6-(aminomethyl)pyridazin-3-yl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;2,2,2-trifluoroacetic acid (PubChem CID 76526744) has the molecular formula C28H24F6N4O6 and a molecular weight of 626.51 g/mol. Its IUPAC name is 1-[6-(aminomethyl)pyridazin-3-yl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[6-(aminomethyl)pyridazin-3-yl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 76526744
• Molecular Formula: C28H24F6N4O6
• Molecular Weight: 626.51 g/mol
• Exact Mass: 626.16
• IUPAC Name: 1-[6-(aminomethyl)pyridazin-3-yl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(CN)nn3)C2c2ccc(OC(F)(F)F)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H23F3N4O4.C2HF3O2/c1-14(2)15-3-5-17(6-4-15)23(34)21-22(16-7-10-19(11-8-16)37-26(27,28)29)33(25(36)24(21)35)20-12-9-18(13-30)31-32-20;3-2(4,5)1(6)7/h3-12,14,22,34H,13,30H2,1-2H3;(H,6,7)
• InChIKey: BBGUMNWLRFUJRD-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 155.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.51
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(aminomethyl)pyridazin-3-yl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[6-(aminomethyl)pyridazin-3-yl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;2,2,2-trifluoroacetic acid (CID 76526744) is 1-[6-(aminomethyl)pyridazin-3-yl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[6-(aminomethyl)pyridazin-3-yl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[6-(aminomethyl)pyridazin-3-yl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;2,2,2-trifluoroacetic acid is CC(C)c1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(CN)nn3)C2c2ccc(OC(F)(F)F)cc2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[6-(aminomethyl)pyridazin-3-yl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;2,2,2-trifluoroacetic acid?

The InChIKey is BBGUMNWLRFUJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4.C2HF3O2/c1-14(2)15-3-5-17(6-4-15)23(34)21-22(16-7-10-19(11-8-16)37-26(27,28)29)33(25(36)24(21)35)20-12-9-18(13-30)31-32-20;3-2(4,5)1(6)7/h3-12,14,22,34H,13,30H2,1-2H3;(H,6,7).

What are the key properties of 1-[6-(aminomethyl)pyridazin-3-yl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;2,2,2-trifluoroacetic acid?

1-[6-(aminomethyl)pyridazin-3-yl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;2,2,2-trifluoroacetic acid has a molecular weight of 626.51 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(aminomethyl)pyridazin-3-yl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 76526744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).