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Upadacitinib tartrate

CAT: 0013-GTR19184174-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19184174-01Size:25 mg
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Description
Upadacitinib is a potent, selective JAK1 inhibitor with approximately 74-fold selectivity over JAK2 in cellular cytokine assays. It has demonstrated efficacy in rat models of arthritis and is widely used in research on autoimmune and inflammatory diseases, including in vitro mechanistic studies and in vivo preclinical models.
CAS Number
1607431-21-9
Field of Research
Cardiovascular Research, Epigenetics & Chromatin, Pharmacology & Drug Discovery, Signal Transduction, Stem Cell & Developmental Biology
Smiles
O.O.O.O.O[C@H] ([C@@H] (O) C (O) =O) C (O) =O.CC[C@@H]1CN (C[C@@H]1c1cnc2cnc3[nH]ccc3n12) C (=O) NCC (F) (F) F
Molecular Formula
C21H33F3N6O11
Molecular Weight
602.521
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Upadacitinib Tartrate

See also: Upadacitinib (has active moiety).

CAS Number1607431-21-9
PubChem CID127263217
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tetrahydrate
Molecular FormulaC21H33F3N6O11
Molecular Weight602.5
Topological Polar Surface Area197
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity695
SMILES
CC[C@@H]1CN(C[C@@H]1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O.O.O.O.O
InChI
InChI=1S/C17H19F3N6O.C4H6O6.4H2O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15;5-1(3(7)8)2(6)4(9)10;;;;/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27);1-2,5-6H,(H,7,8)(H,9,10);4*1H2/t10-,11+;1-,2-;;;;/m11..../s1
InChIKey
LATZVDXOTDYECD-ARKNDKGZSA-N
Chemical Structure
2D Structure
2D structure of Upadacitinib Tartrate
CAS: 1607431-21-9
CID: 127263217
Formula: C21H33F3N6O11
MW: 602.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight602.5
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count6
Exact Mass602.21594038
Monoisotopic Mass602.21594038
Topological Polar Surface Area197 Ų
Heavy Atom Count41
Formal Charge0
Complexity695
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count6
Compound Is CanonicalizedYes

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