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

C17H18FN7O2 — CID 58313759

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

(3E)-3-[[4-(cyclopropylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313759) has the molecular formula C17H18FN7O2 and a molecular weight of 371.38 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58313759
• Molecular Formula: C17H18FN7O2
• Molecular Weight: 371.38 g/mol
• Exact Mass: 371.15
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[(3R)-3-fluoropyrrolidin-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(N4CC[C@@H](F)C4)nc23)C(=O)N1
• InChI: InChI=1S/C17H18FN7O2/c18-11-3-4-24(8-11)16-22-14-10(5-9-6-13(26)21-15(9)27)7-19-25(14)17(23-16)20-12-1-2-12/h5,7,11-12H,1-4,6,8H2,(H,20,22,23)(H,21,26,27)/b9-5+/t11-/m1/s1
• InChIKey: ZODQTNNMRAAZTB-FZPLPXEFSA-N
• XLogP: 0.68
• TPSA: 104.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.38
LogP ≤ 5	0.68
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-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313759) is (3E)-3-[[4-(cyclopropylamino)-2-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-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(N4CC[C@@H](F)C4)nc23)C(=O)N1.

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

The InChIKey is ZODQTNNMRAAZTB-FZPLPXEFSA-N. The full InChI is InChI=1S/C17H18FN7O2/c18-11-3-4-24(8-11)16-22-14-10(5-9-6-13(26)21-15(9)27)7-19-25(14)17(23-16)20-12-1-2-12/h5,7,11-12H,1-4,6,8H2,(H,20,22,23)(H,21,26,27)/b9-5+/t11-/m1/s1.

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

(3E)-3-[[4-(cyclopropylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 371.38 g/mol, XLogP of 0.68, 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-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).