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Upadacitinib hemihydrate

CAT: 0013-GTR19231827-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231827-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Upadacitinib (ABT-494) is a potent and selective Janus kinase (JAK) 1 inhibitor with an IC50 of 43 nM, being developed for the treatment of several autoimmune disorders.
CAS Number
2050057-56-0
Field of Research
Pharmacology & Drug Discovery
Purity
>98%
Smiles
C ([C@@H]1CN (C (=O) NCC (F) (F) F) C[C@@H]1C1=CN=C2C=NC3NC=CC=3N12) C.O
Molecular Formula
C17H21F3N6O2
Molecular Weight
398.382853269577
Notes
For research use only.

Chemical Information

Upadacitinib hemihydrate

See also: Upadacitinib (annotation moved to).

CAS Number2050057-56-0
PubChem CID133053456
IUPAC Namebis((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);hydrate
Molecular FormulaC34H40F6N12O3
Molecular Weight778.8
Topological Polar Surface Area158
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Heavy Atom Count55
Formal Charge0
Complexity561
SMILES
CC[C@@H]1CN(C[C@@H]1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F.CC[C@@H]1CN(C[C@@H]1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F.O
InChI
InChI=1S/2C17H19F3N6O.H2O/c2*1-2-10-7-25(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;/h2*3-6,10-11,21H,2,7-9H2,1H3,(H,24,27);1H2/t2*10-,11+;/m11./s1
InChIKey
GJMQTRCDSIQEFK-SCDRJROZSA-N
Chemical Structure
2D Structure
2D structure of Upadacitinib hemihydrate
CAS: 2050057-56-0
CID: 133053456
Formula: C34H40F6N12O3
MW: 778.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight778.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Exact Mass778.32505216
Monoisotopic Mass778.32505216
Topological Polar Surface Area158 Ų
Heavy Atom Count55
Formal Charge0
Complexity561
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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