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

C11H12BrF2N3O2 — CID 87499015

IUPACmethyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(F)(F)CC2)c(Br)n1
InChIInChI=1S/C11H12BrF2N3O2/c1-19-10(18)7-6-15-9(8(12)16-7)17-4-2-11(13,14)3-5-17/h6H,2-5H2,1H3
InChIKeyZVVLTXPJJZVNTC-UHFFFAOYSA-N
MW336.14 g/mol
LogP2.26
Rot. Bonds2

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

methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)pyrazine-2-carboxylate (PubChem CID 87499015) has the molecular formula C11H12BrF2N3O2 and a molecular weight of 336.14 g/mol. Its IUPAC name is methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)pyrazine-2-carboxylate
PubChem CID87499015
Molecular FormulaC11H12BrF2N3O2
Molecular Weight336.14 g/mol
Exact Mass335.01
IUPAC Namemethyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(F)(F)CC2)c(Br)n1
InChIInChI=1S/C11H12BrF2N3O2/c1-19-10(18)7-6-15-9(8(12)16-7)17-4-2-11(13,14)3-5-17/h6H,2-5H2,1H3
InChIKeyZVVLTXPJJZVNTC-UHFFFAOYSA-N
XLogP2.26
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-Amino-6-bromopyrazine-2-carboxylate
CID 227251
Methyl 5-amino-6-bromopyrazine-2-carboxylate
CID 29983315
Methyl 6-(2,6-dimethylmorpholin-4-yl)pyrazine-2-carboxylate
CID 479363
Sodium 3-piperidin-1-ylpyrazine-2-carboxylate
CID 168274756
Methyl 6-amino-5-bromopyrazine-2-carboxylate
CID 117272856
methyl 5-[[(2R)-1-ethylpiperidin-2-yl]methylamino]pyrazine-2-carboxylate
CID 164633592
6-[4-(Trifluoromethyl)piperidin-1-yl]pyrazine-2-carboxylic acid
CID 66449183
2-Pyrazinecarboxylicacid,5-(4,4-difluoro-1-piperidinyl)-
CID 67151708
Methyl 5-(4,4-difluoropiperidin-1-yl)pyrazine-2-carboxylate
CID 67151827
5-(3,3-Difluoro-azetidin-1-yl)-pyrazine-2-carboxylic acid methyl ester
CID 86682321
6-Bromo-5-(3,3-difluoro-azetidin-1-yl)-pyrazine-2-carboxylic acid methyl ester
CID 86682322
Methyl 3-(2,2-difluoroethylamino)pyrazine-2-carboxylate
CID 88901263

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)pyrazine-2-carboxylate (CID 87499015) is methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCC(F)(F)CC2)c(Br)n1.
What is the InChIKey of methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)pyrazine-2-carboxylate?
The InChIKey is ZVVLTXPJJZVNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2N3O2/c1-19-10(18)7-6-15-9(8(12)16-7)17-4-2-11(13,14)3-5-17/h6H,2-5H2,1H3.
What are the key properties of methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)pyrazine-2-carboxylate?
methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)pyrazine-2-carboxylate has a molecular weight of 336.14 g/mol, XLogP of 2.26, 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)pyrazine-2-carboxylate is sourced from PubChem (CID 87499015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).