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ABX-1431 hydrochloride

CAT: 0013-GTR19153992-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19153992-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ABX-1431 (ABX1431) is a highly potent, selective, orally available, CNS-penetrant monoacylglycerol lipase (MGLL) with IC50 of 14 nM (hMGLL) .
CAS Number
2043074-64-0
Purity
>98%
Smiles
Cl[H].FC (C1C ([H]) =C ([H]) C (=C (C=1[H]) N1C ([H]) ([H]) C ([H]) ([H]) C ([H]) ([H]) C1 ([H]) [H]) C ([H]) ([H]) N1C ([H]) ([H]) C ([H]) ([H]) N (C (=O) OC ([H]) (C (F) (F) F) C (F) (F) F) C ([H]) ([H]) C1 ([H]) [H]) (F) F
Molecular Formula
C20H23CLF9N3O2
Molecular Weight
543.8542
Notes
For research use only.

Chemical Information

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-((2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl)methyl)piperazine-1-carboxylate;hydrochloride
CAS Number2043074-64-0
PubChem CID134522559
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;hydrochloride
Molecular FormulaC20H23ClF9N3O2
Molecular Weight543.9
Topological Polar Surface Area36
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity670
SMILES
C1CCN(C1)C2=C(C=CC(=C2)C(F)(F)F)CN3CCN(CC3)C(=O)OC(C(F)(F)F)C(F)(F)F.Cl
InChI
InChI=1S/C20H22F9N3O2.ClH/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29;/h3-4,11,16H,1-2,5-10,12H2;1H
InChIKey
VEAIHOOKWZFFMY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,1,1,3,3,3-Hexafluoropropan-2-yl 4-((2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl)methyl)piperazine-1-carboxylate;hydrochloride
CAS: 2043074-64-0
CID: 134522559
Formula: C20H23ClF9N3O2
MW: 543.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight543.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Exact Mass543.1335081
Monoisotopic Mass543.1335081
Topological Polar Surface Area36 Ų
Heavy Atom Count35
Formal Charge0
Complexity670
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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M13179ABX-1431 hydrochloride
MBS5751776ABX-1431
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A18652-100ABX-1431 100mg
A18652-5ABX-1431 5mg
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A18652-10mM-DABX-1431 10mM * 1mL in DMSO

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