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

C19H22FN7O3 — CID 58196643

IUPAC(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1,4-oxazepan-4-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(N4CCCOCC4)nc23)C(=O)N1
InChIInChI=1S/C19H22FN7O3/c20-14-2-4-26(11-14)19-24-18(25-3-1-6-30-7-5-25)23-16-13(10-21-27(16)19)8-12-9-15(28)22-17(12)29/h8,10,14H,1-7,9,11H2,(H,22,28,29)/b12-8+
InChIKeyCVVGXNKRTANJMC-XYOKQWHBSA-N
MW415.43 g/mol
LogP0.33
Rot. Bonds3

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

(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196643) has the molecular formula C19H22FN7O3 and a molecular weight of 415.43 g/mol. Its IUPAC name is (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196643
Molecular FormulaC19H22FN7O3
Molecular Weight415.43 g/mol
Exact Mass415.18
IUPAC Name(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1,4-oxazepan-4-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(N4CCCOCC4)nc23)C(=O)N1
InChIInChI=1S/C19H22FN7O3/c20-14-2-4-26(11-14)19-24-18(25-3-1-6-30-7-5-25)23-16-13(10-21-27(16)19)8-12-9-15(28)22-17(12)29/h8,10,14H,1-7,9,11H2,(H,22,28,29)/b12-8+
InChIKeyCVVGXNKRTANJMC-XYOKQWHBSA-N
XLogP0.33
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1,4-oxazepan-4-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-[[4-(3-fluoropyrrolidin-1-yl)-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196643) is (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1,4-oxazepan-4-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-(3-fluoropyrrolidin-1-yl)-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1,4-oxazepan-4-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(N4CCCOCC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is CVVGXNKRTANJMC-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H22FN7O3/c20-14-2-4-26(11-14)19-24-18(25-3-1-6-30-7-5-25)23-16-13(10-21-27(16)19)8-12-9-15(28)22-17(12)29/h8,10,14H,1-7,9,11H2,(H,22,28,29)/b12-8+.
What are the key properties of (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 415.43 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).