![CAS 950736-05-7 BenzaMide, N-[3-[3-[4-[(diMethylaMino)Methyl]phenyl]pyrazolo[1,5-a]pyriMidin-7-yl]phenyl]-3-(trifluoroMethyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/950736-05-7.gif)
CAS RN: 950736-05-7
BenzaMide, N-[3-[3-[4-[(diMethylaMino)Methyl]phenyl]pyrazolo[1,5-a]pyriMidin-7-yl]phenyl]-3-(trifluoroMethyl)-
Product Availability
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7 package records7 with current stock3 grade groups
- Product code: starshine_CAS950736-05-7
- Purity/Analytical Methods: >99.0%
950736-05-7 / N-[3-[3-[4-[(dimethylamino)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
Basic Information
CAS
950736-05-7
Multi CAS
No
Molecular Formula
C29F3H24N5O
Molecular Weight
515.500000
Exact Mass
515.193295
InChI
InChI=1S/C29H24F3N5O/c1-36(2)18-19-9-11-20(12-10-19)25-17-34-37-26(13-14-33-27(25)37)21-5-4-8-24(16-21)35-28(38)22-6-3-7-23(15-22)29(30,31)32/h3-17H,18H2,1-2H3,(H,35,38)
InChIKey
AIWJVLQNYNCDSL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
27
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
140.65
TPSA
62.53
LogP / Solubility
WLOGP
6.4
MLOGP
5.67
XLogP3
5.2
Consensus LogP
5.76
Log S (ESOL)
-7.2
Class (ESOL)
Insoluble
Log S (Ali)
-8.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.32
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5
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