![CAS 639858-32-5 N-Cyclopropyl-2,4-difluoro-5-[[[2-(2-pyridinylamino)-5-thiazolyl]methyl]amino]benzamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/639858-32-5.gif)
CAS RN: 639858-32-5
N-Cyclopropyl-2,4-difluoro-5-[[[2-(2-pyridinylamino)-5-thiazolyl]methyl]amino]benzamide
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- Product code: starshine_CAS639858-32-5
- Purity/Analytical Methods: >99.0%
639858-32-5 / N-cyclopropyl-2,4-difluoro-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
Basic Information
CAS
639858-32-5
Multi CAS
No
Molecular Formula
C19F2H17N5OS
Molecular Weight
401.400000
Exact Mass
401.112188
InChI
InChI=1S/C19H17F2N5OS/c20-14-8-15(21)16(7-13(14)18(27)25-11-4-5-11)23-9-12-10-24-19(28-12)26-17-3-1-2-6-22-17/h1-3,6-8,10-11,23H,4-5,9H2,(H,25,27)(H,22,24,26)
InChIKey
CUPLTRAPYIXFAX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
17
Fraction Csp3
0.21
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
103.81
TPSA
78.94
LogP / Solubility
WLOGP
4.06
MLOGP
3.6
XLogP3
3.6
Consensus LogP
3.75
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.48
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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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