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CAS 898563-00-3 2-{4-[4-Pyridin-4-yl-1-(2,2,2-trifluoro-ethyl)-1H-pyrazol-3-yl]-phenoxymethyl}-quinoline molecular structure lightbox
CAS RN: 898563-00-3

2-{4-[4-Pyridin-4-yl-1-(2,2,2-trifluoro-ethyl)-1H-pyrazol-3-yl]-phenoxymethyl}-quinoline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250301 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS898563-00-3
  • Purity/Analytical Methods: >99.0%
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898563-00-3 / 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline

Standard CAS: 898563-00-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
898563-00-3
Multi CAS
Yes
Molecular Formula
C26F3H19N4O
Molecular Weight
460.400000
Exact Mass
460.151096
InChI
InChI=1S/C26H19F3N4O/c27-26(28,29)17-33-15-23(18-11-13-30-14-12-18)25(32-33)20-6-9-22(10-7-20)34-16-21-8-5-19-3-1-2-4-24(19)31-21/h1-15H,16-17H2
InChIKey
NOIXNOMHHWGUTG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
27
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
123.02
TPSA
52.83

LogP / Solubility

WLOGP
6.3
MLOGP
5.58
XLogP3
5.3
Consensus LogP
5.73
Log S (ESOL)
-6.86
Class (ESOL)
Insoluble
Log S (Ali)
-7.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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