Upadacitinib

Description: Upadacitinib (ABT-494) is a drug which is currently under investigation for the treatment of rheumatoid arthritis, Crohn's disease, ulcerative colitis, and psoriatic arthritis.

• Catalog: OFC1310726603-1
• CAS: 1310726-60-3
• Category: Fluorinated APIs
• Synonyms: ABT-494
• Purity: 98%
• MDL Number: MFCD30502663

• IUPAC Name: (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
• InChI: InChI=1S/C17H19F3N6O/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/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1
• InChI Key: WYQFJHHDOKWSHR-MNOVXSKESA-N
• Isomeric SMILES: CC[C@@H]1CN(C[C@@H]1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F

• Molecular Formula: C17H19F3N6O
• Molecular Weight: 380.38
• Molar Refractivity: 96.54
• Appearance: White to off-white solid powder

• XLogP3-AA: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 380.15724374 g/mol
• Monoisotopic Mass: 380.15724374 g/mol
• Topological Polar Surface Area: 78.3Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 561
• Bioavailability Score: 0.55
• Egan: 0.0
• Ghose: None
• Lipinski: 0.0
• Muegge: 0.0
• Veber: 0.0
• Consensus LogP: 2.48
• MLogP: 1.63
• SILICOS-IT: 1.76
• WLogP: 3.79
• XLogP3: 2.69
• iLogP: 2.55
• BBB Permeant: No
• CYP1A2 Inhibitor: Yes
• CYP2C19 Inhibitor: Yes
• CYP2C9 Inhibitor: No
• CYP2D6 Inhibitor: Yes
• CYP3A4 Inhibitor: No
• GI Absorption: High
• LogKp: -6.71 cm/s
• P-gp Substrate: Yes
• Fraction Csp3: 0.47

• GHS Pictogram: GHS07
• Hazard Statements: H302
• Precautionary Statements: P280-P305+P351+P338