methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine-2-carboxylate

C12H14BrF2N3O2 — CID 178088282

IUPACmethyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Br)c(N2CCC(F)(F)CC2)nc1C
InChIInChI=1S/C12H14BrF2N3O2/c1-7-8(11(19)20-2)17-9(13)10(16-7)18-5-3-12(14,15)4-6-18/h3-6H2,1-2H3
InChIKeyUNMGEXZMFTXLCE-UHFFFAOYSA-N
MW350.16 g/mol
LogP2.57
Rot. Bonds2

About methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine-2-carboxylate

methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine-2-carboxylate (PubChem CID 178088282) has the molecular formula C12H14BrF2N3O2 and a molecular weight of 350.16 g/mol. Its IUPAC name is methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine-2-carboxylate
PubChem CID178088282
Molecular FormulaC12H14BrF2N3O2
Molecular Weight350.16 g/mol
Exact Mass349.02
IUPAC Namemethyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Br)c(N2CCC(F)(F)CC2)nc1C
InChIInChI=1S/C12H14BrF2N3O2/c1-7-8(11(19)20-2)17-9(13)10(16-7)18-5-3-12(14,15)4-6-18/h3-6H2,1-2H3
InChIKeyUNMGEXZMFTXLCE-UHFFFAOYSA-N
XLogP2.57
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate
CID 169264265
5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide
CID 146525770
methyl 6-(4,4-difluoropiperidin-1-yl)-4-methylpyridine-2-carboxylate
CID 169238594
methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate
CID 169124268
methyl 8-(4,4-difluoropiperidin-1-yl)imidazo[1,2-a]pyrazine-6-carboxylate
CID 171484582
methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)pyridine-4-carboxylate
CID 175640260
methyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate
CID 146525996
dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate
CID 57496007
5-bromo-2-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine
CID 167713490
ethyl 6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate
CID 145442901
methyl 7-amino-6-bromo-2-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 177042680
ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate
CID 164540381

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine-2-carboxylate?
The IUPAC name of methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine-2-carboxylate (CID 178088282) is methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine-2-carboxylate is COC(=O)c1nc(Br)c(N2CCC(F)(F)CC2)nc1C.
What is the InChIKey of methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine-2-carboxylate?
The InChIKey is UNMGEXZMFTXLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2N3O2/c1-7-8(11(19)20-2)17-9(13)10(16-7)18-5-3-12(14,15)4-6-18/h3-6H2,1-2H3.
What are the key properties of methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine-2-carboxylate?
methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine-2-carboxylate has a molecular weight of 350.16 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine-2-carboxylate is sourced from PubChem (CID 178088282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).