2-bromo-5-(trifluoromethyl)pyrazine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine

C22H31BrF6N8 — CID 161184984

IUPAC2-bromo-5-(trifluoromethyl)pyrazine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)cn2)C[C@@H](C)N1.C[C@@H]1CNC[C@@H](C)N1.FC(F)(F)c1cnc(Br)cn1
InChIInChI=1S/C11H15F3N4.C6H14N2.C5H2BrF3N2/c1-7-5-18(6-8(2)17-7)10-4-15-9(3-16-10)11(12,13)14;1-5-3-7-4-6(2)8-5;6-4-2-10-3(1-11-4)5(7,8)9/h3-4,7-8,17H,5-6H2,1-2H3;5-8H,3-4H2,1-2H3;1-2H/t7-,8-;5-,6-;/m11./s1
InChIKeyUSYUOCSEZKIVDY-HUQUYKRLSA-N
MW601.44 g/mol
LogP3.90
Rot. Bonds1

About 2-bromo-5-(trifluoromethyl)pyrazine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine

2-bromo-5-(trifluoromethyl)pyrazine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine (PubChem CID 161184984) has the molecular formula C22H31BrF6N8 and a molecular weight of 601.44 g/mol. Its IUPAC name is 2-bromo-5-(trifluoromethyl)pyrazine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine.

Molecular Properties

Compound Name2-bromo-5-(trifluoromethyl)pyrazine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine
PubChem CID161184984
Molecular FormulaC22H31BrF6N8
Molecular Weight601.44 g/mol
Exact Mass600.18
IUPAC Name2-bromo-5-(trifluoromethyl)pyrazine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)cn2)C[C@@H](C)N1.C[C@@H]1CNC[C@@H](C)N1.FC(F)(F)c1cnc(Br)cn1
InChIInChI=1S/C11H15F3N4.C6H14N2.C5H2BrF3N2/c1-7-5-18(6-8(2)17-7)10-4-15-9(3-16-10)11(12,13)14;1-5-3-7-4-6(2)8-5;6-4-2-10-3(1-11-4)5(7,8)9/h3-4,7-8,17H,5-6H2,1-2H3;5-8H,3-4H2,1-2H3;1-2H/t7-,8-;5-,6-;/m11./s1
InChIKeyUSYUOCSEZKIVDY-HUQUYKRLSA-N
XLogP3.90
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.44
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-bromo-5-(trifluoromethyl)pyrazine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine with MolForge

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Related Compounds

2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine;hydrochloride
CID 156442449
2-(3,5-Dimethylpiperazin-1-yl)-5-(trifluoromethyl)pyrazine;hydrochloride
CID 156442451
2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine;ethane
CID 156749552
6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)pyrazin-2-amine
CID 162474105
2-bromo-5-(trifluoromethyl)pyrimidine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine
CID 163486898
2-(difluoromethyl)-5-[(3R,5R)-3,5-dimethylpiperazin-1-yl]pyrazine
CID 166704353
(1S,4S)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.2]octane
CID 170259089
2-bromo-6-methylpyrazine;N'-(6-methylpyrazin-2-yl)ethane-1,2-diamine
CID 158688817

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(trifluoromethyl)pyrazine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine?
The IUPAC name of 2-bromo-5-(trifluoromethyl)pyrazine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine (CID 161184984) is 2-bromo-5-(trifluoromethyl)pyrazine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine.
What is the SMILES notation for 2-bromo-5-(trifluoromethyl)pyrazine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine?
The canonical SMILES for 2-bromo-5-(trifluoromethyl)pyrazine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine is C[C@@H]1CN(c2cnc(C(F)(F)F)cn2)C[C@@H](C)N1.C[C@@H]1CNC[C@@H](C)N1.FC(F)(F)c1cnc(Br)cn1.
What is the InChIKey of 2-bromo-5-(trifluoromethyl)pyrazine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine?
The InChIKey is USYUOCSEZKIVDY-HUQUYKRLSA-N. The full InChI is InChI=1S/C11H15F3N4.C6H14N2.C5H2BrF3N2/c1-7-5-18(6-8(2)17-7)10-4-15-9(3-16-10)11(12,13)14;1-5-3-7-4-6(2)8-5;6-4-2-10-3(1-11-4)5(7,8)9/h3-4,7-8,17H,5-6H2,1-2H3;5-8H,3-4H2,1-2H3;1-2H/t7-,8-;5-,6-;/m11./s1.
What are the key properties of 2-bromo-5-(trifluoromethyl)pyrazine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine?
2-bromo-5-(trifluoromethyl)pyrazine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine has a molecular weight of 601.44 g/mol, XLogP of 3.90, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(trifluoromethyl)pyrazine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine is sourced from PubChem (CID 161184984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).