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CAS 1170321-92-2 3-(pyridin-2-ylsulfonyl)-N-(4-(trifluoroMethyl)phenyl)-8-azabicyclo[3.2.1]octane-8-carboxaMide molecular structure lightbox
CAS RN: 1170321-92-2

3-(pyridin-2-ylsulfonyl)-N-(4-(trifluoroMethyl)phenyl)-8-azabicyclo[3.2.1]octane-8-carboxaMide

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Batchno.20250802 100mg In stock Shanghai Inquiry
Batchno.20251128 10mg In stock Shanghai Inquiry
Batchno.20251113 250mg In stock Shanghai Inquiry
Batchno.20251030 25mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS1170321-92-2
  • Purity/Analytical Methods: >99.0%
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1170321-92-2 / 3-pyridin-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

3-(Pyridin-2-ylsulfonyl)-N-(4-(trifluoromethyl)phenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide | ELOVL6-IN-5 | 3-pyridin-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

Standard CAS: 1170321-92-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1170321-92-2
Multi CAS
Yes
Molecular Formula
C20H20F3N3O3S
Molecular Weight
439.500000
Exact Mass
439.117747
SMILES
C1CC2CC(CC1N2C(=O)NC3=CC=C(C=C3)C(F)(F)F)S(=O)(=O)C4=CC=CC=N4
InChI
InChI=1S/C20H20F3N3O3S/c21-20(22,23)13-4-6-14(7-5-13)25-19(27)26-15-8-9-16(26)12-17(11-15)30(28,29)18-3-1-2-10-24-18/h1-7,10,15-17H,8-9,11-12H2,(H,25,27)
InChIKey
WYCGDOXAJCYGEC-UHFFFAOYSA-N
Synonyms
3-(Pyridin-2-ylsulfonyl)-N-(4-(trifluoromethyl)phenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide ELOVL6-IN-5 3-pyridin-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide 3-(Pyridine-2-sulfonyl)-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide 3-(Pyridin-2-ylsulfonyl)-N-(4-(trifluoromethyl)phenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide-endo

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
103.56
TPSA
79.37

LogP / Solubility

WLOGP
4.1
MLOGP
3.64
XLogP3
3.4
Consensus LogP
3.71
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
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
6

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