![CAS 1032714-06-9 3-Pyridazinecarbonitrile, 6-[[1-[[3-fluoro-5-(trifluoroMethyl)phenyl]Methyl]-4-piperidinyl]aMino]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1032714-06-9.gif)
CAS RN: 1032714-06-9
3-Pyridazinecarbonitrile, 6-[[1-[[3-fluoro-5-(trifluoroMethyl)phenyl]Methyl]-4-piperidinyl]aMino]-
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1032714-06-9
- Purity/Analytical Methods: >99.0%
1032714-06-9 / 6-[[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile
6-((1-(3-Fluoro-5-(trifluoromethyl)benzyl)piperidin-4-yl)amino)pyridazine-3-carbonitrile | 6-[(1-{[3-Fluoro-5-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)amino]pyridazine-3-carbonitrile | 6-[[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile
Basic Information
CAS
1032714-06-9
Multi CAS
No
Molecular Formula
C18H17F4N5
Molecular Weight
379.400000
Exact Mass
379.142008
SMILES
C1CN(CCC1NC2=NN=C(C=C2)C#N)CC3=CC(=CC(=C3)F)C(F)(F)F
InChI
InChI=1S/C18H17F4N5/c19-14-8-12(7-13(9-14)18(20,21)22)11-27-5-3-15(4-6-27)24-17-2-1-16(10-23)25-26-17/h1-2,7-9,15H,3-6,11H2,(H,24,26)
InChIKey
BNFVPEAUEULETE-UHFFFAOYSA-N
Synonyms
6-((1-(3-Fluoro-5-(trifluoromethyl)benzyl)piperidin-4-yl)amino)pyridazine-3-carbonitrile
6-[(1-{[3-Fluoro-5-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)amino]pyridazine-3-carbonitrile
6-[[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile
SCHEMBL2818891
DTXSID40648364
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
90.07
TPSA
64.84
LogP / Solubility
WLOGP
3.58
MLOGP
3.17
XLogP3
3.3
Consensus LogP
3.35
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.58
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)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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