1-[[2-(3,3-difluoroazetidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methylpyrrole-2,5-dione

C14H12F2N6O2 — CID 177168009

IUPAC1-[[2-(3,3-difluoroazetidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(N3CC(F)(F)C3)nn3cccc23)C1=O
InChIInChI=1S/C14H12F2N6O2/c1-8-5-10(23)22(12(8)24)18-11-9-3-2-4-21(9)19-13(17-11)20-6-14(15,16)7-20/h2-5H,6-7H2,1H3,(H,17,18,19)
InChIKeyAILQJPCZWHXIRK-UHFFFAOYSA-N
MW334.29 g/mol
LogP0.83
Rot. Bonds3

About 1-[[2-(3,3-difluoroazetidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methylpyrrole-2,5-dione

1-[[2-(3,3-difluoroazetidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methylpyrrole-2,5-dione (PubChem CID 177168009) has the molecular formula C14H12F2N6O2 and a molecular weight of 334.29 g/mol. Its IUPAC name is 1-[[2-(3,3-difluoroazetidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[2-(3,3-difluoroazetidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methylpyrrole-2,5-dione
PubChem CID177168009
Molecular FormulaC14H12F2N6O2
Molecular Weight334.29 g/mol
Exact Mass334.10
IUPAC Name1-[[2-(3,3-difluoroazetidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(N3CC(F)(F)C3)nn3cccc23)C1=O
InChIInChI=1S/C14H12F2N6O2/c1-8-5-10(23)22(12(8)24)18-11-9-3-2-4-21(9)19-13(17-11)20-6-14(15,16)7-20/h2-5H,6-7H2,1H3,(H,17,18,19)
InChIKeyAILQJPCZWHXIRK-UHFFFAOYSA-N
XLogP0.83
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,3-difluoroazetidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[2-(3,3-difluoroazetidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methylpyrrole-2,5-dione (CID 177168009) is 1-[[2-(3,3-difluoroazetidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[2-(3,3-difluoroazetidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[2-(3,3-difluoroazetidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(N3CC(F)(F)C3)nn3cccc23)C1=O.
What is the InChIKey of 1-[[2-(3,3-difluoroazetidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The InChIKey is AILQJPCZWHXIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N6O2/c1-8-5-10(23)22(12(8)24)18-11-9-3-2-4-21(9)19-13(17-11)20-6-14(15,16)7-20/h2-5H,6-7H2,1H3,(H,17,18,19).
What are the key properties of 1-[[2-(3,3-difluoroazetidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methylpyrrole-2,5-dione?
1-[[2-(3,3-difluoroazetidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methylpyrrole-2,5-dione has a molecular weight of 334.29 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,3-difluoroazetidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 177168009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).