3-[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal

C20H20F2N4O — CID 87521740

IUPAC3-[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1c[nH]c2ncc(-c3cccc(N4CC(F)(F)C4)c3)nc12
InChIInChI=1S/C20H20F2N4O/c1-19(2,12-27)7-14-8-23-18-17(14)25-16(9-24-18)13-4-3-5-15(6-13)26-10-20(21,22)11-26/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,23,24)
InChIKeyXLFJRYKBNBEBOE-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.85
Rot. Bonds5

About 3-[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal

3-[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal (PubChem CID 87521740) has the molecular formula C20H20F2N4O and a molecular weight of 370.40 g/mol. Its IUPAC name is 3-[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
PubChem CID87521740
Molecular FormulaC20H20F2N4O
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name3-[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1c[nH]c2ncc(-c3cccc(N4CC(F)(F)C4)c3)nc12
InChIInChI=1S/C20H20F2N4O/c1-19(2,12-27)7-14-8-23-18-17(14)25-16(9-24-18)13-4-3-5-15(6-13)26-10-20(21,22)11-26/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,23,24)
InChIKeyXLFJRYKBNBEBOE-UHFFFAOYSA-N
XLogP3.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The IUPAC name of 3-[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal (CID 87521740) is 3-[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The canonical SMILES for 3-[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal is CC(C)(C=O)Cc1c[nH]c2ncc(-c3cccc(N4CC(F)(F)C4)c3)nc12.
What is the InChIKey of 3-[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The InChIKey is XLFJRYKBNBEBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O/c1-19(2,12-27)7-14-8-23-18-17(14)25-16(9-24-18)13-4-3-5-15(6-13)26-10-20(21,22)11-26/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,23,24).
What are the key properties of 3-[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
3-[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal has a molecular weight of 370.40 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal is sourced from PubChem (CID 87521740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).