CAS RN: 877399-51-4
(R)-tert-butyl 4-(4-(6-aMino-5-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-3-yl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
- Product code: SSC-198015
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
877399-51-4 / tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
Basic Information
CAS
877399-51-4
Multi CAS
Yes
Molecular Formula
C26H30CL2FN5O3
Molecular Weight
550.400000
Exact Mass
549.170973
InChI
InChI=1S/C26H30Cl2FN5O3/c1-15(22-19(27)5-6-20(29)23(22)28)36-21-11-16(12-31-24(21)30)17-13-32-34(14-17)18-7-9-33(10-8-18)25(35)37-26(2,3)4/h5-6,11-15,18H,7-10H2,1-4H3,(H2,30,31)/t15-/m1/s1
InChIKey
QDGJKKNXEBCNJI-OAHLLOKOSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
17
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
141.41
TPSA
95.5
LogP / Solubility
WLOGP
6.69
MLOGP
5.93
XLogP3
5
Consensus LogP
5.87
Log S (ESOL)
-7.47
Class (ESOL)
Insoluble
Log S (Ali)
-8.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.39
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.33
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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