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MRGPRX2 modulator-1

CAT: 0013-GTR19234951-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234951-02Size:10 mg
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Description
MRGPRX2 modulator-1 (example 17) is a small molecule tool compound for investigating the MRGPRX2 receptor. It is utilized in preclinical in vitro and in vivo studies to explore mechanisms in mast cell-driven inflammation, pain, and autoimmune disease research.
CAS Number
2781839-42-5
Field of Research
Pharmacology & Drug Discovery, Signal Transduction
Smiles
N (C1=CC (C (F) (F) F) =C (C#N) C=C1) [C@H]2CC[C@@H] (NC (=O) C3=CN (CC (F) (F) F) N=C3) CC2
Molecular Formula
C20H19F6N5O
Molecular Weight
459.39
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

MRGPRX2 modulator-1
CAS Number2781839-42-5
PubChem CID163399556
IUPAC NameN-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
Molecular FormulaC20H19F6N5O
Molecular Weight459.4
XLogP4.2
Topological Polar Surface Area82.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity697
SMILES
C1CC(CCC1NC2=CC(=C(C=C2)C#N)C(F)(F)F)NC(=O)C3=CN(N=C3)CC(F)(F)F
InChI
InChI=1S/C20H19F6N5O/c21-19(22,23)11-31-10-13(9-28-31)18(32)30-15-5-3-14(4-6-15)29-16-2-1-12(8-27)17(7-16)20(24,25)26/h1-2,7,9-10,14-15,29H,3-6,11H2,(H,30,32)
InChIKey
PXLXKUSZBOCYBD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of MRGPRX2 modulator-1
CAS: 2781839-42-5
CID: 163399556
Formula: C20H19F6N5O
MW: 459.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.4
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass459.14937922
Monoisotopic Mass459.14937922
Topological Polar Surface Area82.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity697
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-160540-01MRGPRX2 modulator-1
T211385-01MRGPRX2 modulator-3
HY-176767MrgprX2-IN-1
MBS5800540-01MrgprX2 antagonist-1
K7312902Mrgprx2 sgRNA CRISPR Lentivector (Rat) (Target 1)
K3883502Mrgprx2 sgRNA CRISPR Lentivector (Mouse) (Target 1)
K1324602MRGPRX2 sgRNA CRISPR Lentivector (Human) (Target 1)
K3883506Mrgprx2 sgRNA CRISPR/Cas9 All-in-One Lentivector (Mouse) (Target 1)
K7312906Mrgprx2 sgRNA CRISPR/Cas9 All-in-One Lentivector (Rat) (Target 1)
K1324606MRGPRX2 sgRNA CRISPR/Cas9 All-in-One Lentivector (Human) (Target 1)

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