![CAS 957118-49-9 (8R)-8-(3,5-Difluorophenyl)-10-oxo-N-[(2R)-1,1′,2′,3-tetrahydro-2′-oxospiro[2H-indene-2,3′-[3H]pyrrolo[2,3-b]pyridin]-5-yl]-6,9-diazaspiro[4.5]decane-9-acetamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/957118-49-9.gif)
CAS RN: 957118-49-9
(8R)-8-(3,5-Difluorophenyl)-10-oxo-N-[(2R)-1,1′,2′,3-tetrahydro-2′-oxospiro[2H-indene-2,3′-[3H]pyrrolo[2,3-b]pyridin]-5-yl]-6,9-diazaspiro[4.5]decane-9-acetamide
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260509 | 1mg / 5mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS957118-49-9
- Purity/Analytical Methods: >99.0%
957118-49-9 / 2-[(8R)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
Basic Information
CAS
957118-49-9
Multi CAS
Yes
Molecular Formula
C31F2H29N5O3
Molecular Weight
557.600000
Exact Mass
557.223846
InChI
InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1
InChIKey
AZAANWYREOQRFB-SETSBSEESA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
147.04
TPSA
103.43
LogP / Solubility
WLOGP
3.77
MLOGP
3.36
XLogP3
2.8
Consensus LogP
3.31
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.9
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9
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