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Irafamdastat

CAT: 0013-GTR19264150-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19264150-02Size:50 mg
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Description
Irafamdastat (BMS-986368) [Example 74] is an inhibitor of FAAH and MAGL, with IC50 values of ≤ 100 nM for human FAAH and 100 nM-1 μM for human MAGL. It exhibits anticonvulsant properties.
CAS Number
2244136-58-9
Field of Research
Metabolism Research, Neuroscience
Smiles
C (OC=1C=C (C (N) =O) C=NC1) (=O) N2[C@H] (C) CN (CC3=CC (OC (F) (F) F) =CC=C3) CC2
Molecular Formula
C20H21F3N4O4
Molecular Weight
438.40
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Irafamdastat
CAS Number2244136-58-9
PubChem CID139318505
IUPAC Name(5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
Molecular FormulaC20H21F3N4O4
Molecular Weight438.4
XLogP2.4
Topological Polar Surface Area98
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity636
SMILES
C[C@@H]1CN(CCN1C(=O)OC2=CN=CC(=C2)C(=O)N)CC3=CC(=CC=C3)OC(F)(F)F
InChI
InChI=1S/C20H21F3N4O4/c1-13-11-26(12-14-3-2-4-16(7-14)31-20(21,22)23)5-6-27(13)19(29)30-17-8-15(18(24)28)9-25-10-17/h2-4,7-10,13H,5-6,11-12H2,1H3,(H2,24,28)/t13-/m1/s1
InChIKey
XXDVCULQMDDOAX-CYBMUJFWSA-N
Chemical Structure
2D Structure
2D structure of Irafamdastat
CAS: 2244136-58-9
CID: 139318505
Formula: C20H21F3N4O4
MW: 438.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.4
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass438.15148965
Monoisotopic Mass438.15148965
Topological Polar Surface Area98 Ų
Heavy Atom Count31
Formal Charge0
Complexity636
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-177093-01Irafamdastat

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