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Rocavorexant

CAT: 0804-HY-172436Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-172436Size:1 Each
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Description
Rocavorexant is the antagonist for orexin-1 receptor with pIC50 of 9.1 for human OX1 (while pIC50 for human OX2 is 6.0) [1].
CAS Number
2115665-09-1
UNSPSC
12352005
Target
Orexin Receptor (OX Receptor)
Related Pathways
GPCR/G Protein; Neuronal Signaling
Field of Research
Neurological Disease
Smiles
FC(F)(F)C1=CN=C(C=N1)NC[C@H](C)N(C)C(C2=C(N3N=CC=N3)C=CC(C)=N2)=O
Molecular Formula
C18H19F3N8O
Molecular Weight
420.39
References & Citations
[1]Martin B, et al. Therapeutic compounds. WO2017129829
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

N,6-dimethyl-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]pyridine-2-carboxamide
CAS Number2115665-09-1
PubChem CID130295635
IUPAC NameN,6-dimethyl-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]pyridine-2-carboxamide
Molecular FormulaC18H19F3N8O
Molecular Weight420.4
XLogP2.3
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity574
SMILES
CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N(C)[C@@H](C)CNC3=NC=C(N=C3)C(F)(F)F
InChI
InChI=1S/C18H19F3N8O/c1-11-4-5-13(29-25-6-7-26-29)16(27-11)17(30)28(3)12(2)8-23-15-10-22-14(9-24-15)18(19,20)21/h4-7,9-10,12H,8H2,1-3H3,(H,23,24)/t12-/m0/s1
InChIKey
KYPYNXQQCRWPBB-LBPRGKRZSA-N
Chemical Structure
2D Structure
2D structure of N,6-dimethyl-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]pyridine-2-carboxamide
CAS: 2115665-09-1
CID: 130295635
Formula: C18H19F3N8O
MW: 420.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.4
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass420.16339175
Monoisotopic Mass420.16339175
Topological Polar Surface Area102 Ų
Heavy Atom Count30
Formal Charge0
Complexity574
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T206374-01Rocavorexant

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