![CAS 1204591-53-6 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-[[(8α,9S)-10,11-dihydro-6′-methoxycinchonan-9-yl]amino]-3-Cyclobutene-1,2-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1204591-53-6.gif)
CAS RN: 1204591-53-6
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-[[(8α,9S)-10,11-dihydro-6′-methoxycinchonan-9-yl]amino]-3-Cyclobutene-1,2-dione
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250927 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1204591-53-6
- Purity/Analytical Methods: >99.0%
1204591-53-6 / 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl]amino]-4-[[(8alpha,9S)-10,11-dihydro-6'-methoxycinchonan-9-yl]amino]-3-cyclobutene-1,2-dione | 3-((3,5-Bis(trifluoromethyl)benzyl)amino)-4-(((S)-((1S,2S,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl)amino)cyclobut-3-ene-1,2-dione | CS-0092937
Basic Information
CAS
1204591-53-6
Multi CAS
Yes
Molecular Formula
C33H32F6N4O3
Molecular Weight
646.600000
Exact Mass
646.237860
SMILES
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)NC5=C(C(=O)C5=O)NCC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C33H32F6N4O3/c1-3-18-16-43-9-7-19(18)12-26(43)27(23-6-8-40-25-5-4-22(46-2)14-24(23)25)42-29-28(30(44)31(29)45)41-15-17-10-20(32(34,35)36)13-21(11-17)33(37,38)39/h4-6,8,10-11,13-14,18-19,26-27,41-42H,3,7,9,12,15-16H2,1-2H3/t18-,19-,26-,27-/m0/s1
InChIKey
IBNVQUNAJFCWQL-MOVYAIRMSA-N
Synonyms
3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl]amino]-4-[[(8alpha,9S)-10,11-dihydro-6'-methoxycinchonan-9-yl]amino]-3-cyclobutene-1,2-dione
3-((3,5-Bis(trifluoromethyl)benzyl)amino)-4-(((S)-((1S,2S,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl)amino)cyclobut-3-ene-1,2-dione
CS-0092937
H83758
3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl]amino]-4-[[(8|A,9S)-10,11-dihydro-6'-methoxycinchonan-9-yl]amino]-3-cyclobutene-1,2-dione
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
20
Fraction Csp3
0.42
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
161.65
TPSA
83.56
LogP / Solubility
WLOGP
6.76
MLOGP
6
XLogP3
6.8
Consensus LogP
6.52
Log S (ESOL)
-7.84
Class (ESOL)
Insoluble
Log S (Ali)
-9.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.56
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)
-1.86
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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