(3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid

C26H34F3N7O4 — CID 123720348

About (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid

(3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 123720348) has the molecular formula C26H34F3N7O4 and a molecular weight of 565.60 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 123720348
• Molecular Formula: C26H34F3N7O4
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.26
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CCC1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H33N7O2.C2HF3O2/c1-14(2)3-4-15-5-7-18(8-6-15)26-23-29-21-17(11-16-12-20(32)28-22(16)33)13-25-31(21)24(30-23)27-19-9-10-19;3-2(4,5)1(6)7/h11,13-15,18-19H,3-10,12H2,1-2H3,(H,28,32,33)(H2,26,27,29,30);(H,6,7)/b16-11+
• InChIKey: QZZXQQKHQFKINR-YFMOEUEHSA-N
• XLogP: 4.17
• TPSA: 150.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid (CID 123720348) is (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid is CC(C)CCC1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?

The InChIKey is QZZXQQKHQFKINR-YFMOEUEHSA-N. The full InChI is InChI=1S/C24H33N7O2.C2HF3O2/c1-14(2)3-4-15-5-7-18(8-6-15)26-23-29-21-17(11-16-12-20(32)28-22(16)33)13-25-31(21)24(30-23)27-19-9-10-19;3-2(4,5)1(6)7/h11,13-15,18-19H,3-10,12H2,1-2H3,(H,28,32,33)(H2,26,27,29,30);(H,6,7)/b16-11+;.

What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?

(3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 565.60 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123720348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).