![CAS 1407166-63-5 “3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[9R-10,11-dihydro-6′-Methoxycinchonan-9-yl]aMino]-3-Cyclobutene-1,2-dione” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1407166-63-5.gif)
CAS RN: 1407166-63-5
“3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[9R-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.20251011 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1407166-63-5
- Purity/Analytical Methods: >99.0%
1407166-63-5 / 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(R)-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
Basic Information
CAS
1407166-63-5
Multi CAS
No
Molecular Formula
C32H30F6N4O3
Molecular Weight
632.600000
Exact Mass
632.222210
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)NC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C32H30F6N4O3/c1-3-16-15-42-9-7-17(16)10-25(42)26(22-6-8-39-24-5-4-21(45-2)14-23(22)24)41-28-27(29(43)30(28)44)40-20-12-18(31(33,34)35)11-19(13-20)32(36,37)38/h4-6,8,11-14,16-17,25-26,40-41H,3,7,9-10,15H2,1-2H3
InChIKey
OFXKFCTYZMFMJB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
20
Fraction Csp3
0.41
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
157.61
TPSA
83.56
LogP / Solubility
WLOGP
6.89
MLOGP
6.12
XLogP3
6.8
Consensus LogP
6.6
Log S (ESOL)
-7.91
Class (ESOL)
Insoluble
Log S (Ali)
-9.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.45
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)
-1.68
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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