(3E)-3-[[2-(cyclopentylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C17H18F3N7O2 — CID 58314408

About (3E)-3-[[2-(cyclopentylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[2-(cyclopentylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314408) has the molecular formula C17H18F3N7O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is (3E)-3-[[2-(cyclopentylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[2-(cyclopentylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314408
• Molecular Formula: C17H18F3N7O2
• Molecular Weight: 409.37 g/mol
• Exact Mass: 409.15
• IUPAC Name: (3E)-3-[[2-(cyclopentylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NCC(F)(F)F)nc(NC4CCCC4)nc23)C(=O)N1
• InChI: InChI=1S/C17H18F3N7O2/c18-17(19,20)8-21-16-26-15(23-11-3-1-2-4-11)25-13-10(7-22-27(13)16)5-9-6-12(28)24-14(9)29/h5,7,11H,1-4,6,8H2,(H,24,28,29)(H2,21,23,25,26)/b9-5+
• InChIKey: SMKGJZZTGVLACV-WEVVVXLNSA-N
• XLogP: 1.88
• TPSA: 113.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.37
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
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-[[2-(cyclopentylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[2-(cyclopentylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314408) is (3E)-3-[[2-(cyclopentylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

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

The canonical SMILES for (3E)-3-[[2-(cyclopentylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NCC(F)(F)F)nc(NC4CCCC4)nc23)C(=O)N1.

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

The InChIKey is SMKGJZZTGVLACV-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H18F3N7O2/c18-17(19,20)8-21-16-26-15(23-11-3-1-2-4-11)25-13-10(7-22-27(13)16)5-9-6-12(28)24-14(9)29/h5,7,11H,1-4,6,8H2,(H,24,28,29)(H2,21,23,25,26)/b9-5+.

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

(3E)-3-[[2-(cyclopentylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 409.37 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[2-(cyclopentylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).