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

C16H18FN7O2 — CID 58196872

IUPAC(3E)-3-[[2-(dimethylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(C)c1nc(N2CCC(F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C16H18FN7O2/c1-22(2)15-20-13-10(5-9-6-12(25)19-14(9)26)7-18-24(13)16(21-15)23-4-3-11(17)8-23/h5,7,11H,3-4,6,8H2,1-2H3,(H,19,25,26)/b9-5+
InChIKeyJRGDHZPAAZEXKP-WEVVVXLNSA-N
MW359.37 g/mol
LogP0.17
Rot. Bonds3

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

(3E)-3-[[2-(dimethylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196872) has the molecular formula C16H18FN7O2 and a molecular weight of 359.37 g/mol. Its IUPAC name is (3E)-3-[[2-(dimethylamino)-4-(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-[[2-(dimethylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196872
Molecular FormulaC16H18FN7O2
Molecular Weight359.37 g/mol
Exact Mass359.15
IUPAC Name(3E)-3-[[2-(dimethylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(C)c1nc(N2CCC(F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C16H18FN7O2/c1-22(2)15-20-13-10(5-9-6-12(25)19-14(9)26)7-18-24(13)16(21-15)23-4-3-11(17)8-23/h5,7,11H,3-4,6,8H2,1-2H3,(H,19,25,26)/b9-5+
InChIKeyJRGDHZPAAZEXKP-WEVVVXLNSA-N
XLogP0.17
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 (3E)-3-[[2-(dimethylamino)-4-(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-[[2-(dimethylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196872) is (3E)-3-[[2-(dimethylamino)-4-(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-[[2-(dimethylamino)-4-(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-[[2-(dimethylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CN(C)c1nc(N2CCC(F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of (3E)-3-[[2-(dimethylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is JRGDHZPAAZEXKP-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H18FN7O2/c1-22(2)15-20-13-10(5-9-6-12(25)19-14(9)26)7-18-24(13)16(21-15)23-4-3-11(17)8-23/h5,7,11H,3-4,6,8H2,1-2H3,(H,19,25,26)/b9-5+.
What are the key properties of (3E)-3-[[2-(dimethylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-(dimethylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 359.37 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-(dimethylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).