1-[[6-(3,3-difluoroazetidin-1-yl)-5-fluoro-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione

C13H11F3N4O2 — CID 177168151

IUPAC1-[[6-(3,3-difluoroazetidin-1-yl)-5-fluoro-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2ccc(F)c(N3CC(F)(F)C3)n2)C1=O
InChIInChI=1S/C13H11F3N4O2/c1-7-4-10(21)20(12(7)22)18-9-3-2-8(14)11(17-9)19-5-13(15,16)6-19/h2-4H,5-6H2,1H3,(H,17,18)
InChIKeyUXIGZQLCENPBMA-UHFFFAOYSA-N
MW312.25 g/mol
LogP1.32
Rot. Bonds3

About 1-[[6-(3,3-difluoroazetidin-1-yl)-5-fluoro-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione

1-[[6-(3,3-difluoroazetidin-1-yl)-5-fluoro-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione (PubChem CID 177168151) has the molecular formula C13H11F3N4O2 and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-[[6-(3,3-difluoroazetidin-1-yl)-5-fluoro-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[6-(3,3-difluoroazetidin-1-yl)-5-fluoro-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
PubChem CID177168151
Molecular FormulaC13H11F3N4O2
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC Name1-[[6-(3,3-difluoroazetidin-1-yl)-5-fluoro-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2ccc(F)c(N3CC(F)(F)C3)n2)C1=O
InChIInChI=1S/C13H11F3N4O2/c1-7-4-10(21)20(12(7)22)18-9-3-2-8(14)11(17-9)19-5-13(15,16)6-19/h2-4H,5-6H2,1H3,(H,17,18)
InChIKeyUXIGZQLCENPBMA-UHFFFAOYSA-N
XLogP1.32
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[6-(3,3-difluoroazetidin-1-yl)-5-fluoro-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[6-(3,3-difluoroazetidin-1-yl)-5-fluoro-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione (CID 177168151) is 1-[[6-(3,3-difluoroazetidin-1-yl)-5-fluoro-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[6-(3,3-difluoroazetidin-1-yl)-5-fluoro-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[6-(3,3-difluoroazetidin-1-yl)-5-fluoro-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(Nc2ccc(F)c(N3CC(F)(F)C3)n2)C1=O.
What is the InChIKey of 1-[[6-(3,3-difluoroazetidin-1-yl)-5-fluoro-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione?
The InChIKey is UXIGZQLCENPBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O2/c1-7-4-10(21)20(12(7)22)18-9-3-2-8(14)11(17-9)19-5-13(15,16)6-19/h2-4H,5-6H2,1H3,(H,17,18).
What are the key properties of 1-[[6-(3,3-difluoroazetidin-1-yl)-5-fluoro-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione?
1-[[6-(3,3-difluoroazetidin-1-yl)-5-fluoro-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione has a molecular weight of 312.25 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3,3-difluoroazetidin-1-yl)-5-fluoro-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 177168151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).