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CAS 1310726-60-3 Upadacitinib molecular structure lightbox
CAS RN: 1310726-60-3

Upadacitinib

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12 package records12 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251110 100mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20250428 10g In stock Shanghai Inquiry
Batchno.20260314 10mg In stock Shanghai Inquiry
Batchno.20250112 1g In stock Shanghai, Tianjin Inquiry
Batchno.20260304 1mg In stock Shanghai Inquiry
Batchno.20250828 250mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250705 25mg In stock Shanghai Inquiry
Batchno.20260210 50mg In stock Shanghai Inquiry
Batchno.20251205 50mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai, Shandong, Chongqing Inquiry
Batchno.20250126 5g In stock Shanghai Inquiry
Batchno.20250508 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250711 1ml In stock Inquiry
  • Product code: starshine_CAS1310726-60-3
  • Purity/Analytical Methods: >99.0%
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1310726-60-3 / (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

Standard CAS: 1310726-60-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1310726-60-3
Multi CAS
No
Molecular Formula
C17H19F3N6O
Molecular Weight
380.400000
Exact Mass
380.157244
SMILES
CC[C@@H]1CN(C[C@@H]1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F
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
InChIKey
WYQFJHHDOKWSHR-MNOVXSKESA-N

Physical Properties

Melting Point
16-19

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
92.39
TPSA
78.32

LogP / Solubility

WLOGP
2.91
MLOGP
2.58
XLogP3
2.7
Consensus LogP
2.73
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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