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

C19H20F3N7O2 — CID 58314361

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

(3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314361) has the molecular formula C19H20F3N7O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314361
• Molecular Formula: C19H20F3N7O2
• Molecular Weight: 435.41 g/mol
• Exact Mass: 435.16
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)nc(N4CCCC(C(F)(F)F)C4)nc23)C(=O)N1
• InChI: InChI=1S/C19H20F3N7O2/c20-19(21,22)12-2-1-5-28(9-12)17-26-15-11(6-10-7-14(30)25-16(10)31)8-23-29(15)18(27-17)24-13-3-4-13/h6,8,12-13H,1-5,7,9H2,(H,24,26,27)(H,25,30,31)/b10-6+
• InChIKey: LBPMWGANMTXHDC-UXBLZVDNSA-N
• XLogP: 1.91
• TPSA: 104.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.41
LogP ≤ 5	1.91
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-[[4-(cyclopropylamino)-2-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314361) is (3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethyl)piperidin-1-yl]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-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(N4CCCC(C(F)(F)F)C4)nc23)C(=O)N1.

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

The InChIKey is LBPMWGANMTXHDC-UXBLZVDNSA-N. The full InChI is InChI=1S/C19H20F3N7O2/c20-19(21,22)12-2-1-5-28(9-12)17-26-15-11(6-10-7-14(30)25-16(10)31)8-23-29(15)18(27-17)24-13-3-4-13/h6,8,12-13H,1-5,7,9H2,(H,24,26,27)(H,25,30,31)/b10-6+.

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

(3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 435.41 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).