![CAS 635324-72-0 2-(4-fluorophenyl)-6-methyl-4-(3-(trifluoromethyl)phenyl)-1,2-dihydrodipyrazolo[3,4-b:3′,4′-d]pyridin-3(6H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/635324-72-0.gif)
CAS RN: 635324-72-0
2-(4-fluorophenyl)-6-methyl-4-(3-(trifluoromethyl)phenyl)-1,2-dihydrodipyrazolo[3,4-b:3′,4′-d]pyridin-3(6H)-one
Product Availability
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS635324-72-0
- Purity/Analytical Methods: >99.0%
635324-72-0 / 4-(4-fluorophenyl)-10-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
Basic Information
CAS
635324-72-0
Multi CAS
Yes
Molecular Formula
C21F4H13N5O
Molecular Weight
427.400000
Exact Mass
427.105623
InChI
InChI=1S/C21H13F4N5O/c1-29-19-15(10-26-29)18-16(20(31)30(28-18)14-7-5-13(22)6-8-14)17(27-19)11-3-2-4-12(9-11)21(23,24)25/h2-10,28H,1H3
InChIKey
WQKVVTLTCHDAST-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
24
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
106.36
TPSA
68.5
LogP / Solubility
WLOGP
4.43
MLOGP
3.92
XLogP3
4.5
Consensus LogP
4.28
Log S (ESOL)
-5.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.35
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
No
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
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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