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CAS 319460-94-1 N-[2-Fluoro-5-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide molecular structure lightbox
CAS RN: 319460-94-1

N-[2-Fluoro-5-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

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  • Product code: starshine_CAS319460-94-1
  • Purity/Analytical Methods: >99.0%
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319460-94-1 / N-[2-fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]phenyl]-2,5-dimethylpyrazole-3-carboxamide

Standard CAS: 319460-94-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
319460-94-1
Multi CAS
Yes
Molecular Formula
C26FH22N7O
Molecular Weight
467.500000
Exact Mass
467.186987
InChI
InChI=1S/C26H22FN7O/c1-16-13-25(34(2)33-16)26(35)30-24-15-19(7-10-21(24)27)29-18-6-9-20-22(31-32-23(20)14-18)11-8-17-5-3-4-12-28-17/h3-15,29H,1-2H3,(H,30,35)(H,31,32)/b11-8+
InChIKey
JXSVVZKPEDIRTN-DHZHZOJOSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
26
Fraction Csp3
0.08
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
134.84
TPSA
100.52

LogP / Solubility

WLOGP
5.31
MLOGP
4.7
XLogP3
4.3
Consensus LogP
4.77
Log S (ESOL)
-6.23
Class (ESOL)
Insoluble
Log S (Ali)
-7.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.82
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

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

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