![CAS 1210360-60-3 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-[[(8α,9S)-6′-methoxycinchonan-9-yl]amino]-3-Cyclobutene-1,2-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1210360-60-3.gif)
CAS RN: 1210360-60-3
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-[[(8α,9S)-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.20250318 | 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1210360-60-3
- Purity/Analytical Methods: >99.0%
1210360-60-3 / 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-[(2S,4S,5R)-5-ethenyl-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)benzyl)amino)-4-(((S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)amino)cyclobut-3-ene-1,2-dione | 3-[[(8S,9S)-6'-Methoxycinchonan-9-yl]amino]-4-[3,5-bis(trifluoromethyl)benzylamino]-3-cyclobutene-1,2-dione | 3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl]amino]-4-[[(8,9S)-6'-methoxycinchonan-9-yl]amino]-3-cyclobutene-1,2-dione
Basic Information
CAS
1210360-60-3
Multi CAS
Yes
Molecular Formula
C33H30F6N4O3
Molecular Weight
644.600000
Exact Mass
644.222210
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)NC5=C(C(=O)C5=O)NCC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C33H30F6N4O3/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/h3-6,8,10-11,13-14,18-19,26-27,41-42H,1,7,9,12,15-16H2,2H3/t18-,19-,26-,27-/m0/s1
InChIKey
PKQBGWDNBVWQDJ-MOVYAIRMSA-N
Synonyms
3-((3,5-Bis(trifluoromethyl)benzyl)amino)-4-(((S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)amino)cyclobut-3-ene-1,2-dione
3-[[(8S,9S)-6'-Methoxycinchonan-9-yl]amino]-4-[3,5-bis(trifluoromethyl)benzylamino]-3-cyclobutene-1,2-dione
3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl]amino]-4-[[(8,9S)-6'-methoxycinchonan-9-yl]amino]-3-cyclobutene-1,2-dione
3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl]amino]-4-[[(8alpha,9S)-6'-methoxycinchonan-9-yl]amino]-3-cyclobutene-1,2-dione
PKQBGWDNBVWQDJ-MOVYAIRMSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
20
Fraction Csp3
0.36
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
161.56
TPSA
83.56
LogP / Solubility
WLOGP
6.54
MLOGP
5.81
XLogP3
6.6
Consensus LogP
6.32
Log S (ESOL)
-7.68
Class (ESOL)
Insoluble
Log S (Ali)
-9.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.36
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)
-2.01
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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