5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-methylpyrazin-2-one

C10H12BrF2N3O — CID 171484656

IUPAC5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-methylpyrazin-2-one
SMILESCn1cc(Br)nc(N2CCC(F)(F)CC2)c1=O
InChIInChI=1S/C10H12BrF2N3O/c1-15-6-7(11)14-8(9(15)17)16-4-2-10(12,13)3-5-16/h6H,2-5H2,1H3
InChIKeyXKABNJOJUXIWMW-UHFFFAOYSA-N
MW308.13 g/mol
LogP1.78
Rot. Bonds1

About 5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-methylpyrazin-2-one

5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-methylpyrazin-2-one (PubChem CID 171484656) has the molecular formula C10H12BrF2N3O and a molecular weight of 308.13 g/mol. Its IUPAC name is 5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-methylpyrazin-2-one.

Molecular Properties

Compound Name5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-methylpyrazin-2-one
PubChem CID171484656
Molecular FormulaC10H12BrF2N3O
Molecular Weight308.13 g/mol
Exact Mass307.01
IUPAC Name5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-methylpyrazin-2-one
SMILESCn1cc(Br)nc(N2CCC(F)(F)CC2)c1=O
InChIInChI=1S/C10H12BrF2N3O/c1-15-6-7(11)14-8(9(15)17)16-4-2-10(12,13)3-5-16/h6H,2-5H2,1H3
InChIKeyXKABNJOJUXIWMW-UHFFFAOYSA-N
XLogP1.78
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-methylpyrazin-2-one?
The IUPAC name of 5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-methylpyrazin-2-one (CID 171484656) is 5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-methylpyrazin-2-one.
What is the SMILES notation for 5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-methylpyrazin-2-one?
The canonical SMILES for 5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-methylpyrazin-2-one is Cn1cc(Br)nc(N2CCC(F)(F)CC2)c1=O.
What is the InChIKey of 5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-methylpyrazin-2-one?
The InChIKey is XKABNJOJUXIWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF2N3O/c1-15-6-7(11)14-8(9(15)17)16-4-2-10(12,13)3-5-16/h6H,2-5H2,1H3.
What are the key properties of 5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-methylpyrazin-2-one?
5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-methylpyrazin-2-one has a molecular weight of 308.13 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4,4-difluoropiperidin-1-yl)-1-methylpyrazin-2-one is sourced from PubChem (CID 171484656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).