Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
501951-42-4 / 1-(2-bromophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
Basic Information
CAS
501951-42-4
Multi CAS
Yes
Molecular Formula
BC17H16N4ORf3
Molecular Weight
429.200000
Exact Mass
428.045960
InChI
InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1
InChIKey
JYILLRHXRVTRSH-GFCCVEGCSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
96.15
TPSA
57.26
LogP / Solubility
WLOGP
4.26
MLOGP
3.78
XLogP3
3.8
Consensus LogP
3.95
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
-
-
5-[[3-Dimethylamino)propyl]amino]-3,10-dimethylpyrimido[4,5-b]quinoline-2,4(3H,10H)-dionedihydrochloride
- CAS RN: 502137-98-6
- Product Code: SSC-156631
-
-
(2-Chloro-6-methyl-pyrimidin-4-yl)-ethyl-amine
- CAS RN: 502141-81-3
- Product Code: SSC-156633
-
![CAS 502137-98-6 5-[[3-Dimethylamino)propyl]amino]-3,10-dimethylpyrimido[4,5-b]quinoline-2,4(3H,10H)-dionedihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/502137-98-6.gif)
![CAS 502141-03-9 5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/502141-03-9.gif)
