![CAS 442666-98-0 7-(Chlorodifluoromethyl)-5-(2-furanyl)-N-(2-thienylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/442666-98-0.gif)
CAS RN: 442666-98-0
7-(Chlorodifluoromethyl)-5-(2-furanyl)-N-(2-thienylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS442666-98-0
- Purity/Analytical Methods: >99.0%
442666-98-0 / 7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
Basic Information
CAS
442666-98-0
Multi CAS
No
Molecular Formula
C17H11CLF2N4O2S
Molecular Weight
408.800000
Exact Mass
408.025931
InChI
InChI=1S/C17H11ClF2N4O2S/c18-17(19,20)14-7-11(13-4-1-5-26-13)22-15-8-12(23-24(14)15)16(25)21-9-10-3-2-6-27-10/h1-8H,9H2,(H,21,25)
InChIKey
GBNREAYNZPJROB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
19
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
95.93
TPSA
72.43
LogP / Solubility
WLOGP
4.27
MLOGP
3.78
XLogP3
3.1
Consensus LogP
3.72
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.46
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)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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