(3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C25H28F3N7O3 — CID 58314533

About (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314533) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]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-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314533
• Molecular Formula: C25H28F3N7O3
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.22
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(CC(=O)C5(C(F)(F)F)CC5)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C25H28F3N7O3/c26-25(27,28)24(7-8-24)18(36)9-13-1-3-16(4-2-13)30-22-33-20-15(10-14-11-19(37)32-21(14)38)12-29-35(20)23(34-22)31-17-5-6-17/h10,12-13,16-17H,1-9,11H2,(H,32,37,38)(H2,30,31,33,34)/b14-10+
• InChIKey: NKMURCJOWGIVMZ-GXDHUFHOSA-N
• XLogP: 3.40
• TPSA: 130.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	3.40
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-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]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-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314533) is (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]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-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]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-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(CC(=O)C5(C(F)(F)F)CC5)CC4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is NKMURCJOWGIVMZ-GXDHUFHOSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c26-25(27,28)24(7-8-24)18(36)9-13-1-3-16(4-2-13)30-22-33-20-15(10-14-11-19(37)32-21(14)38)12-29-35(20)23(34-22)31-17-5-6-17/h10,12-13,16-17H,1-9,11H2,(H,32,37,38)(H2,30,31,33,34)/b14-10+.

What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 531.54 g/mol, XLogP of 3.40, 8 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-[2-oxo-2-[1-(trifluoromethyl)cyclopropyl]ethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).