![CAS 1407166-62-4 3-[[3,5-bis(trifluoromethyl)phenyl]amino]-4-[[(8α,9S)-10,11-dihydrocinchonan9-yl]amino]-3-Cyclobutene-1,2-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1407166-62-4.gif)
CAS RN: 1407166-62-4
3-[[3,5-bis(trifluoromethyl)phenyl]amino]-4-[[(8α,9S)-10,11-dihydrocinchonan9-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.20250930 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1407166-62-4
- Purity/Analytical Methods: >99.0%
1407166-62-4 / 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione
Basic Information
CAS
1407166-62-4
Multi CAS
No
Molecular Formula
C31H28F6N4O2
Molecular Weight
602.600000
Exact Mass
602.211645
SMILES
CC[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/C31H28F6N4O2/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/h3-7,9,12-14,16-17,24-25,39-40H,2,8,10-11,15H2,1H3/t16-,17-,24-,25-/m0/s1
InChIKey
JVIMSFOHLBSJAO-SEMUBUJISA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
20
Fraction Csp3
0.39
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
151.06
TPSA
74.33
LogP / Solubility
WLOGP
6.89
MLOGP
6.11
XLogP3
6.9
Consensus LogP
6.63
Log S (ESOL)
-7.8
Class (ESOL)
Insoluble
Log S (Ali)
-9.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.13
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)
-1.51
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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