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

C16H16FN7O2 — CID 58313992

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-(3-fluoroazetidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(N4CC(F)C4)nc23)C(=O)N1
InChIInChI=1S/C16H16FN7O2/c17-10-6-23(7-10)15-21-13-9(3-8-4-12(25)20-14(8)26)5-18-24(13)16(22-15)19-11-1-2-11/h3,5,10-11H,1-2,4,6-7H2,(H,19,21,22)(H,20,25,26)/b8-3+
InChIKeyXIVNSFXXQIGUNL-FPYGCLRLSA-N
MW357.35 g/mol
LogP0.29
Rot. Bonds4

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

(3E)-3-[[4-(cyclopropylamino)-2-(3-fluoroazetidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313992) has the molecular formula C16H16FN7O2 and a molecular weight of 357.35 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(3-fluoroazetidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-(3-fluoroazetidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58313992
Molecular FormulaC16H16FN7O2
Molecular Weight357.35 g/mol
Exact Mass357.13
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-(3-fluoroazetidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(N4CC(F)C4)nc23)C(=O)N1
InChIInChI=1S/C16H16FN7O2/c17-10-6-23(7-10)15-21-13-9(3-8-4-12(25)20-14(8)26)5-18-24(13)16(22-15)19-11-1-2-11/h3,5,10-11H,1-2,4,6-7H2,(H,19,21,22)(H,20,25,26)/b8-3+
InChIKeyXIVNSFXXQIGUNL-FPYGCLRLSA-N
XLogP0.29
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 50.29
H-Bond Donors ≤ 52
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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Related Compounds

(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196438
(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196459
(3E)-3-[[4-(cyclopropylamino)-2-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196492
(3E)-3-[[2-(3-fluoropyrrolidin-1-yl)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196504
(3E)-3-[[2-(cyclopropylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196529
(3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196551
(3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196598
(4E)-4-[[2-(dimethylamino)-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 58196622
(3E)-3-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196638
(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
(4E)-4-[[4-(cyclopropylamino)-2-[(3S)-3-fluorocyclopentyl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 58196666
(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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(3-fluoroazetidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(3-fluoroazetidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313992) is (3E)-3-[[4-(cyclopropylamino)-2-(3-fluoroazetidin-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-[[4-(cyclopropylamino)-2-(3-fluoroazetidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-(3-fluoroazetidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(N4CC(F)C4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-(3-fluoroazetidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is XIVNSFXXQIGUNL-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H16FN7O2/c17-10-6-23(7-10)15-21-13-9(3-8-4-12(25)20-14(8)26)5-18-24(13)16(22-15)19-11-1-2-11/h3,5,10-11H,1-2,4,6-7H2,(H,19,21,22)(H,20,25,26)/b8-3+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-(3-fluoroazetidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-(3-fluoroazetidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 357.35 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-(3-fluoroazetidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).