CAS RN: 2704617-96-7
CFT-8634
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.20250117 | 5mg / 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2704617-96-7
- Purity/Analytical Methods: >99.0%
2704617-96-7 / (3S)-3-[4-[4-[(4S)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
Basic Information
CAS
2704617-96-7
Multi CAS
No
Molecular Formula
C37H45F3N6O5
Molecular Weight
710.800000
Exact Mass
710.340353
SMILES
CC1=C(C(=O)N(C=C1C2=CC(=C(C(=C2)OC)CN3CC[C@@H](C(C3)(F)F)N4CCN(CC4)C5=C(C=C(C=C5)N[C@H]6CCC(=O)NC6=O)F)OC)C)C
InChI
InChI=1S/C37H45F3N6O5/c1-22-23(2)36(49)43(3)19-26(22)24-16-31(50-4)27(32(17-24)51-5)20-44-11-10-33(37(39,40)21-44)46-14-12-45(13-15-46)30-8-6-25(18-28(30)38)41-29-7-9-34(47)42-35(29)48/h6,8,16-19,29,33,41H,7,9-15,20-21H2,1-5H3,(H,42,47,48)/t29-,33-/m0/s1
InChIKey
GNRGNRCQXHMQQV-ZQAZVOLISA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
18
Fraction Csp3
0.49
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
2
Molar refractivity
188.31
TPSA
108.38
LogP / Solubility
WLOGP
4.07
MLOGP
3.65
XLogP3
3.4
Consensus LogP
3.71
Log S (ESOL)
-6.48
Class (ESOL)
Insoluble
Log S (Ali)
-8.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-4.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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