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

C20H24FN7O3 — CID 76722009

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

3-[[4-(3-fluoropyrrolidin-1-yl)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 76722009) has the molecular formula C20H24FN7O3 and a molecular weight of 429.46 g/mol. Its IUPAC name is 3-[[4-(3-fluoropyrrolidin-1-yl)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3-[[4-(3-fluoropyrrolidin-1-yl)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 76722009
• Molecular Formula: C20H24FN7O3
• Molecular Weight: 429.46 g/mol
• Exact Mass: 429.19
• IUPAC Name: 3-[[4-(3-fluoropyrrolidin-1-yl)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1CC(=Cc2cnn3c(N4CCC(F)C4)nc(NC4CCC(O)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C20H24FN7O3/c21-13-5-6-27(10-13)20-26-19(23-14-1-3-15(29)4-2-14)25-17-12(9-22-28(17)20)7-11-8-16(30)24-18(11)31/h7,9,13-15,29H,1-6,8,10H2,(H,23,25)(H,24,30,31)
• InChIKey: JSLMOXSTJJVMTE-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 124.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.46
LogP ≤ 5	0.82
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 3-[[4-(3-fluoropyrrolidin-1-yl)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of 3-[[4-(3-fluoropyrrolidin-1-yl)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 76722009) is 3-[[4-(3-fluoropyrrolidin-1-yl)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

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

The canonical SMILES for 3-[[4-(3-fluoropyrrolidin-1-yl)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1CC(=Cc2cnn3c(N4CCC(F)C4)nc(NC4CCC(O)CC4)nc23)C(=O)N1.

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

The InChIKey is JSLMOXSTJJVMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O3/c21-13-5-6-27(10-13)20-26-19(23-14-1-3-15(29)4-2-14)25-17-12(9-22-28(17)20)7-11-8-16(30)24-18(11)31/h7,9,13-15,29H,1-6,8,10H2,(H,23,25)(H,24,30,31).

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

3-[[4-(3-fluoropyrrolidin-1-yl)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 429.46 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-fluoropyrrolidin-1-yl)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 76722009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).