![CAS 1256245-82-5 3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[(9R)-cinchonan-9-ylaMino]-3-Cyclobutene-1,2-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1256245-82-5.gif)
CAS RN: 1256245-82-5
3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[(9R)-cinchonan-9-ylaMino]-3-Cyclobutene-1,2-dione
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260506 | 100mg | In stock | Shanghai | Inquiry | |
| Batchno.20250120 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry | |
| Batchno.20251021 | 1g | In stock | Shanghai | Inquiry | |
| Batchno.20260205 | 250mg | In stock | Shanghai | Inquiry | |
| Batchno.20260329 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20250807 | 50mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1256245-82-5
- Purity/Analytical Methods: >99.0%
1256245-82-5 / 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione
Basic Information
CAS
1256245-82-5
Multi CAS
No
Molecular Formula
C31H26F6N4O2
Molecular Weight
600.600000
Exact Mass
600.195995
SMILES
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](C3=CC=NC4=CC=CC=C34)NC5=C(C(=O)C5=O)NC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C31H26F6N4O2/c1-2-16-15-41-10-8-17(16)11-24(41)25(22-7-9-38-23-6-4-3-5-21(22)23)40-27-26(28(42)29(27)43)39-20-13-18(30(32,33)34)12-19(14-20)31(35,36)37/h2-7,9,12-14,16-17,24-25,39-40H,1,8,10-11,15H2/t16-,17-,24+,25+/m0/s1
InChIKey
FWJUZWUOETZTNW-WAJMBDEPSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
20
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
150.96
TPSA
74.33
LogP / Solubility
WLOGP
6.66
MLOGP
5.91
XLogP3
6.4
Consensus LogP
6.32
Log S (ESOL)
-7.64
Class (ESOL)
Insoluble
Log S (Ali)
-9.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.93
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.65
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
10
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