(3E)-3-[[7-(cyclopropylamino)-5-[4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C23H24F3N7O3 — CID 58315190

About (3E)-3-[[7-(cyclopropylamino)-5-[4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315190) has the molecular formula C23H24F3N7O3 and a molecular weight of 503.49 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[7-(cyclopropylamino)-5-[4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58315190
• Molecular Formula: C23H24F3N7O3
• Molecular Weight: 503.49 g/mol
• Exact Mass: 503.19
• IUPAC Name: (3E)-3-[[7-(cyclopropylamino)-5-[4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCN(C(=O)C5(C(F)(F)F)CC5)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C23H24F3N7O3/c24-23(25,26)22(3-4-22)21(36)32-7-5-31(6-8-32)16-11-17(28-15-1-2-15)33-19(29-16)14(12-27-33)9-13-10-18(34)30-20(13)35/h9,11-12,15,28H,1-8,10H2,(H,30,34,35)/b13-9+
• InChIKey: UCZAQKJIXCZIKA-UKTHLTGXSA-N
• XLogP: 1.72
• TPSA: 111.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.49
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58315190) is (3E)-3-[[7-(cyclopropylamino)-5-[4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCN(C(=O)C5(C(F)(F)F)CC5)CC4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is UCZAQKJIXCZIKA-UKTHLTGXSA-N. The full InChI is InChI=1S/C23H24F3N7O3/c24-23(25,26)22(3-4-22)21(36)32-7-5-31(6-8-32)16-11-17(28-15-1-2-15)33-19(29-16)14(12-27-33)9-13-10-18(34)30-20(13)35/h9,11-12,15,28H,1-8,10H2,(H,30,34,35)/b13-9+.

What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[7-(cyclopropylamino)-5-[4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 503.49 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[7-(cyclopropylamino)-5-[4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).