CAS RN: 1628839-35-9
N-(5-BROMO-6-METHYLPYRIDIN-3-YL)-3-(TRIFLUOROMETHYL)BENZAMIDE
- Product code: SSC-070378
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 | Hong Kong | Inquiry |
1628839-35-9 / N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide
Basic Information
CAS
1628839-35-9
Multi CAS
No
Molecular Formula
C14H10BrF3N2O
Molecular Weight
359.140000
Exact Mass
357.992860
SMILES
CC1=C(C=C(C=N1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)Br
InChI
InChI=1S/C14H10BrF3N2O/c1-8-12(15)6-11(7-19-8)20-13(21)9-3-2-4-10(5-9)14(16,17)18/h2-7H,1H3,(H,20,21)
InChIKey
YUFBMPKQRHEJAW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
76.07
TPSA
41.99
LogP / Solubility
WLOGP
4.42
MLOGP
3.91
XLogP3
3.7
Consensus LogP
4.01
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
Class (SILICOS-IT)
Slightly soluble
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)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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