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CAS RN: 1417789-41-3
(S)-3-(3-Chloro-5-trifluoroMethyl-pyridin-2-yloxy)-pyrrolidine-1-carboxylic acid tert-butyl ester
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251124 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1417789-41-3
- Purity/Analytical Methods: >99.0%
1417789-41-3 / tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
Basic Information
CAS
1417789-41-3
Multi CAS
No
Molecular Formula
C15H18ClF3N2O3
Molecular Weight
366.760000
Exact Mass
366.095805
SMILES
CC(C)(C)OC(=O)N1CC[C@@H](C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl
InChI
InChI=1S/C15H18ClF3N2O3/c1-14(2,3)24-13(22)21-5-4-10(8-21)23-12-11(16)6-9(7-20-12)15(17,18)19/h6-7,10H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKey
RRJLLSOFCVYKRT-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
81.09
TPSA
51.66
LogP / Solubility
WLOGP
4.14
MLOGP
3.66
XLogP3
3.8
Consensus LogP
3.87
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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