![CAS 855998-46-8 2-Pyridineacetamide, 3-chloro-N-[(1R)-1-(3-chlorophenyl)ethyl]-6-[[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino]-, 1-oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/855998-46-8.gif)
CAS RN: 855998-46-8
2-Pyridineacetamide, 3-chloro-N-[(1R)-1-(3-chlorophenyl)ethyl]-6-[[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino]-, 1-oxide
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250805 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS855998-46-8
- Purity/Analytical Methods: >99.0%
855998-46-8 / 2-[3-chloro-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
Basic Information
CAS
855998-46-8
Multi CAS
Yes
Molecular Formula
C22H20CL2F2N4O3
Molecular Weight
497.300000
Exact Mass
496.088052
InChI
InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,33H,12-13H2,1H3,(H,28,31)/t14-/m1/s1
InChIKey
QNBCEVFVDCKHNZ-CQSZACIVSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
118.07
TPSA
93.56
LogP / Solubility
WLOGP
3.78
MLOGP
3.36
XLogP3
2.2
Consensus LogP
3.11
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.87
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)
-3.07
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
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