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CAS 1969261-68-4 5-fluoro-3,5-ADB-PFUPPYCA molecular structure lightbox
CAS RN: 1969261-68-4

5-fluoro-3,5-ADB-PFUPPYCA

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Batchno.20250929 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1969261-68-4
  • Purity/Analytical Methods: >99.0%
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1969261-68-4 / N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoropentyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide

Standard CAS: 1969261-68-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1969261-68-4
Multi CAS
No
Molecular Formula
C21H28F2N4O2
Molecular Weight
406.500000
Exact Mass
406.218032
SMILES
CC(C)(C)C(C(=O)N)NC(=O)C1=CC(=NN1CCCCCF)C2=CC=C(C=C2)F
InChI
InChI=1S/C21H28F2N4O2/c1-21(2,3)18(19(24)28)25-20(29)17-13-16(14-7-9-15(23)10-8-14)26-27(17)12-6-4-5-11-22/h7-10,13,18H,4-6,11-12H2,1-3H3,(H2,24,28)(H,25,29)
InChIKey
CMXMZASHZSECQV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
11
Fraction Csp3
0.48
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
107.35
TPSA
90.01

LogP / Solubility

WLOGP
3.46
MLOGP
3.07
XLogP3
3.7
Consensus LogP
3.41
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.25
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.74

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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