CAS RN: 1642300-78-4
KPT-8602 (Z-isomer)
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1642300-78-4
- Purity/Analytical Methods: >99.0%
1642300-78-4 / (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
Basic Information
CAS
1642300-78-4
Multi CAS
No
Molecular Formula
C17H10F6N6O
Molecular Weight
428.290000
Exact Mass
428.082028
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C2=NN(C=N2)/C=C(/C3=CN=CN=C3)\C(=O)N
InChI
InChI=1S/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30)/b13-6-
InChIKey
JFBAVWVBLRIWHM-MLPAPPSSSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
90.86
TPSA
99.58
LogP / Solubility
WLOGP
3.26
MLOGP
2.89
XLogP3
2.5
Consensus LogP
2.88
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
Class (SILICOS-IT)
Slightly soluble
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)
-3.02
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
2.5
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![CAS 1642330-73-1 11,12-Dihydro-11-(1,1-dipheny-3-yl)-indolo[2,3-a]carbazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1642330-73-1.gif)
