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

C18H19F2N7O2 — CID 58196678

IUPAC(3E)-3-[[2,4-bis(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(N4CCC(F)C4)nc(N4CCC(F)C4)nc23)C(=O)N1
InChIInChI=1S/C18H19F2N7O2/c19-12-1-3-25(8-12)17-23-15-11(5-10-6-14(28)22-16(10)29)7-21-27(15)18(24-17)26-4-2-13(20)9-26/h5,7,12-13H,1-4,6,8-9H2,(H,22,28,29)/b10-5+
InChIKeyJGTGXXNUBLCSAS-BJMVGYQFSA-N
MW403.39 g/mol
LogP0.65
Rot. Bonds3

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

(3E)-3-[[2,4-bis(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196678) has the molecular formula C18H19F2N7O2 and a molecular weight of 403.39 g/mol. Its IUPAC name is (3E)-3-[[2,4-bis(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-[[2,4-bis(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196678
Molecular FormulaC18H19F2N7O2
Molecular Weight403.39 g/mol
Exact Mass403.16
IUPAC Name(3E)-3-[[2,4-bis(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(N4CCC(F)C4)nc(N4CCC(F)C4)nc23)C(=O)N1
InChIInChI=1S/C18H19F2N7O2/c19-12-1-3-25(8-12)17-23-15-11(5-10-6-14(28)22-16(10)29)7-21-27(15)18(24-17)26-4-2-13(20)9-26/h5,7,12-13H,1-4,6,8-9H2,(H,22,28,29)/b10-5+
InChIKeyJGTGXXNUBLCSAS-BJMVGYQFSA-N
XLogP0.65
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 50.65
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2,4-bis(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-[[2,4-bis(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196678) is (3E)-3-[[2,4-bis(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-[[2,4-bis(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-[[2,4-bis(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(N4CCC(F)C4)nc(N4CCC(F)C4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[2,4-bis(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is JGTGXXNUBLCSAS-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H19F2N7O2/c19-12-1-3-25(8-12)17-23-15-11(5-10-6-14(28)22-16(10)29)7-21-27(15)18(24-17)26-4-2-13(20)9-26/h5,7,12-13H,1-4,6,8-9H2,(H,22,28,29)/b10-5+.
What are the key properties of (3E)-3-[[2,4-bis(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2,4-bis(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 403.39 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2,4-bis(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).