CAS RN: 1039399-17-1
PF-03654746, 4-Methylbenzenesulfonate (1:1)
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.20251213 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1039399-17-1
- Purity/Analytical Methods: >99.0%
1039399-17-1 / N-ethyl-3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide;4-methylbenzenesulfonic acid
PF-03654746 tosylate | PF-03654746 (Tosylate) | PF-03654746, 4-Methylbenzenesulfonate (1
Basic Information
CAS
1039399-17-1
Multi CAS
Yes
Molecular Formula
C25H32F2N2O4S
Molecular Weight
494.600000
Exact Mass
494.205085
SMILES
CCNC(=O)C1CC(C1)(C2=CC(=C(C=C2)CN3CCCC3)F)F.CC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C18H24F2N2O.C7H8O3S/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23);2-5H,1H3,(H,8,9,10)
InChIKey
IKAYTZLLIWAEDV-UHFFFAOYSA-N
Synonyms
PF-03654746 tosylate
PF-03654746 (Tosylate)
PF-03654746, 4-Methylbenzenesulfonate (1
PF 3654746
V600I6H7T6
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
126.1
TPSA
86.71
LogP / Solubility
WLOGP
4.37
MLOGP
3.88
XLogP3
4.37
Consensus LogP
4.21
Log S (ESOL)
-5.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
![CAS 1039416-36-8 6-Chloroimidazolo[1,2-A]Pyridin-2-Yl)Methanol molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
6-Chloroimidazolo[1,2-A]Pyridin-2-Yl)Methanol
- CAS RN: 1039416-36-8
- Product Code: SSC-005603
-
2-[2-(2,2-Diethoxyethoxy)ethyl]isoindoline-1,3-dione
- CAS RN: 1039455-10-1
- Product Code: SSC-005605
-
COTI-2
- CAS RN: 1039455-84-9
- Product Code: starshine_CAS1039455-84-9
- Purity/Analytical method: >99.0%
-
-
-
15-r-14-oxolabda-8(17),12-dien-18-oic acid
- CAS RN: 1039673-32-9
- Product Code: starshine_CAS1039673-32-9
- Purity/Analytical method: >99.0%
![CAS 1039416-36-8 6-Chloroimidazolo[1,2-A]Pyridin-2-Yl)Methanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1039416-36-8.gif)
![CAS 1039455-10-1 2-[2-(2,2-Diethoxyethoxy)ethyl]isoindoline-1,3-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1039455-10-1.gif)
