CAS RN: 2137047-43-7
VU6005649
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260328 | 10mg / 25mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2137047-43-7
- Purity/Analytical Methods: >99.0%
2137047-43-7 / 3-(2,3-difluoro-4-methoxyphenyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
Basic Information
CAS
2137047-43-7
Multi CAS
No
Molecular Formula
C16H12F5N3O
Molecular Weight
357.280000
Exact Mass
357.090053
SMILES
CC1=NC2=C(C(=NN2C(=C1)C(F)(F)F)C)C3=C(C(=C(C=C3)OC)F)F
InChI
InChI=1S/C16H12F5N3O/c1-7-6-11(16(19,20)21)24-15(22-7)12(8(2)23-24)9-4-5-10(25-3)14(18)13(9)17/h4-6H,1-3H3
InChIKey
NYBZCKAQIIPSDS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
79.37
TPSA
39.42
LogP / Solubility
WLOGP
4.32
MLOGP
3.82
XLogP3
3.8
Consensus LogP
3.98
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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