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

C17H20FN7O3 — CID 76722000

IUPAC3-[[4-(3-fluoropyrrolidin-1-yl)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOCCNc1nc(N2CCC(F)C2)n2ncc(C=C3CC(=O)NC3=O)c2n1
InChIInChI=1S/C17H20FN7O3/c1-28-5-3-19-16-22-14-11(6-10-7-13(26)21-15(10)27)8-20-25(14)17(23-16)24-4-2-12(18)9-24/h6,8,12H,2-5,7,9H2,1H3,(H,19,22)(H,21,26,27)
InChIKeyBGZOYJWGTBOGNB-UHFFFAOYSA-N
MW389.39 g/mol
LogP0.16
Rot. Bonds6

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

3-[[4-(3-fluoropyrrolidin-1-yl)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 76722000) has the molecular formula C17H20FN7O3 and a molecular weight of 389.39 g/mol. Its IUPAC name is 3-[[4-(3-fluoropyrrolidin-1-yl)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[4-(3-fluoropyrrolidin-1-yl)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID76722000
Molecular FormulaC17H20FN7O3
Molecular Weight389.39 g/mol
Exact Mass389.16
IUPAC Name3-[[4-(3-fluoropyrrolidin-1-yl)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOCCNc1nc(N2CCC(F)C2)n2ncc(C=C3CC(=O)NC3=O)c2n1
InChIInChI=1S/C17H20FN7O3/c1-28-5-3-19-16-22-14-11(6-10-7-13(26)21-15(10)27)8-20-25(14)17(23-16)24-4-2-12(18)9-24/h6,8,12H,2-5,7,9H2,1H3,(H,19,22)(H,21,26,27)
InChIKeyBGZOYJWGTBOGNB-UHFFFAOYSA-N
XLogP0.16
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-fluoropyrrolidin-1-yl)-2-(2-methoxyethylamino)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-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 76722000) is 3-[[4-(3-fluoropyrrolidin-1-yl)-2-(2-methoxyethylamino)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-(2-methoxyethylamino)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-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is COCCNc1nc(N2CCC(F)C2)n2ncc(C=C3CC(=O)NC3=O)c2n1.
What is the InChIKey of 3-[[4-(3-fluoropyrrolidin-1-yl)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is BGZOYJWGTBOGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN7O3/c1-28-5-3-19-16-22-14-11(6-10-7-13(26)21-15(10)27)8-20-25(14)17(23-16)24-4-2-12(18)9-24/h6,8,12H,2-5,7,9H2,1H3,(H,19,22)(H,21,26,27).
What are the key properties of 3-[[4-(3-fluoropyrrolidin-1-yl)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
3-[[4-(3-fluoropyrrolidin-1-yl)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 389.39 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-fluoropyrrolidin-1-yl)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 76722000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).