EcoDrugPlus


Synonyms	ABT-494 Abt-494 Upadacitinib tartrate
Status
Molecule Category	Salt-form
UNII	7KCW9IQM02

Synonyms

ABT-494

Abt-494

Upadacitinib tartrate

Status

Molecule Category

Salt-form

UNII

7KCW9IQM02


InChI Key	LATZVDXOTDYECD-UFTFXDLESA-N
Smiles	CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.O.O.O.O.O=C(O)C(O)C(O)C(=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+;;;;;/m1...../s1

InChI Key

LATZVDXOTDYECD-UFTFXDLESA-N

Smiles

CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.O.O.O.O.O=C(O)C(O)C(O)C(=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+;;;;;/m1...../s1

Property Name	Value
Molecular Formula	C21H33F3N6O11
Molecular Weight	602.52
AlogP	2.91
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	78.32
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H33F3N6O11

Molecular Weight

602.52

AlogP

2.91

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

78.32

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

27.0

Resources	Reference
ChEMBL	CHEMBL3707269
FDA SRS	7KCW9IQM02
PubChem	127263217
SureChEMBL	SCHEMBL18740352

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

UPADACITINIB TARTRATE

Structure

Physicochemical Descriptors

Cross References