(3E)-3-[[4-(cyclopropylamino)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C21H18F3N7O2S — CID 58313997

About (3E)-3-[[4-(cyclopropylamino)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313997) has the molecular formula C21H18F3N7O2S and a molecular weight of 489.48 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58313997
• Molecular Formula: C21H18F3N7O2S
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.12
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4ccc(SC(F)(F)F)cc4)nc23)C(=O)N1
• InChI: InChI=1S/C21H18F3N7O2S/c22-21(23,24)34-15-5-1-11(2-6-15)9-25-19-29-17-13(7-12-8-16(32)28-18(12)33)10-26-31(17)20(30-19)27-14-3-4-14/h1-2,5-7,10,14H,3-4,8-9H2,(H,28,32,33)(H2,25,27,29,30)/b12-7+
• InChIKey: YJLFWQQUYPKKTQ-KPKJPENVSA-N
• XLogP: 3.35
• TPSA: 113.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
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-(trifluoromethylsulfanyl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313997) is (3E)-3-[[4-(cyclopropylamino)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4ccc(SC(F)(F)F)cc4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is YJLFWQQUYPKKTQ-KPKJPENVSA-N. The full InChI is InChI=1S/C21H18F3N7O2S/c22-21(23,24)34-15-5-1-11(2-6-15)9-25-19-29-17-13(7-12-8-16(32)28-18(12)33)10-26-31(17)20(30-19)27-14-3-4-14/h1-2,5-7,10,14H,3-4,8-9H2,(H,28,32,33)(H2,25,27,29,30)/b12-7+.

What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[4-(cyclopropylamino)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 489.48 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).