CAS RN: 1620574-24-4
DLK-IN-14
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1620574-24-4
- Purity/Analytical Methods: >99.0%
1620574-24-4 / 5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
Basic Information
CAS
1620574-24-4
Multi CAS
No
Molecular Formula
C20H24F3N5O2
Molecular Weight
423.400000
Exact Mass
423.188210
SMILES
CC(C)N1C(=CC(=N1)C2=CC(=C(N=C2)N)OC(F)(F)F)C3[C@H]4[C@@H]3CN(C4)C5COC5
InChI
InChI=1S/C20H24F3N5O2/c1-10(2)28-16(18-13-6-27(7-14(13)18)12-8-29-9-12)4-15(26-28)11-3-17(19(24)25-5-11)30-20(21,22)23/h3-5,10,12-14,18H,6-9H2,1-2H3,(H2,24,25)/t13-,14+,18?
InChIKey
UHEFRVBGJORHNV-UUVAVEHKSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
11
Fraction Csp3
0.6
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
102.84
TPSA
78.43
LogP / Solubility
WLOGP
3.05
MLOGP
2.71
XLogP3
2.2
Consensus LogP
2.65
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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