(3E)-3-[[7-(cyclopropylamino)-5-[[4-(2-oxobutyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid

C26H31F3N6O5 — CID 123738940

About (3E)-3-[[7-(cyclopropylamino)-5-[[4-(2-oxobutyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid

(3E)-3-[[7-(cyclopropylamino)-5-[[4-(2-oxobutyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 123738940) has the molecular formula C26H31F3N6O5 and a molecular weight of 564.57 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[[4-(2-oxobutyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3E)-3-[[7-(cyclopropylamino)-5-[[4-(2-oxobutyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 123738940
• Molecular Formula: C26H31F3N6O5
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.23
• IUPAC Name: (3E)-3-[[7-(cyclopropylamino)-5-[[4-(2-oxobutyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
• SMILES: CCC(=O)CC1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H30N6O3.C2HF3O2/c1-2-19(31)9-14-3-5-17(6-4-14)26-20-12-21(27-18-7-8-18)30-23(28-20)16(13-25-30)10-15-11-22(32)29-24(15)33;3-2(4,5)1(6)7/h10,12-14,17-18,27H,2-9,11H2,1H3,(H,26,28)(H,29,32,33);(H,6,7)/b15-10+
• InChIKey: ZUUZHEIDVKPUQC-GYVLLFFHSA-N
• XLogP: 3.71
• TPSA: 154.79 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	564.57
LogP ≤ 5	3.71
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-[[7-(cyclopropylamino)-5-[[4-(2-oxobutyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[[4-(2-oxobutyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid (CID 123738940) is (3E)-3-[[7-(cyclopropylamino)-5-[[4-(2-oxobutyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[[4-(2-oxobutyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[[4-(2-oxobutyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid is CCC(=O)CC1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[[4-(2-oxobutyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?

The InChIKey is ZUUZHEIDVKPUQC-GYVLLFFHSA-N. The full InChI is InChI=1S/C24H30N6O3.C2HF3O2/c1-2-19(31)9-14-3-5-17(6-4-14)26-20-12-21(27-18-7-8-18)30-23(28-20)16(13-25-30)10-15-11-22(32)29-24(15)33;3-2(4,5)1(6)7/h10,12-14,17-18,27H,2-9,11H2,1H3,(H,26,28)(H,29,32,33);(H,6,7)/b15-10+;.

What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[[4-(2-oxobutyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?

(3E)-3-[[7-(cyclopropylamino)-5-[[4-(2-oxobutyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 564.57 g/mol, XLogP of 3.71, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[7-(cyclopropylamino)-5-[[4-(2-oxobutyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123738940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).