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Rocavorexant

CAT: 0931-T206374-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T206374-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2115665-09-1
Target
OX Receptor
Related Pathways
GPCR/G Protein, Neuroscience
Bioactivity
Rocavorexant is an antagonist of the orexin-1 receptor (orexin-1 receptor), exhibiting a pIC50 value of 9.1 for human OX1 and a pIC50 of 6.0 for human OX2.
Smiles
C(N([C@H](CNC=1C=NC(C(F)(F)F)=CN1)C)C)(=O)C2=C(C=CC(C)=N2)N3N=CC=N3
Molecular Formula
C18H19F3N8O
Molecular Weight
420.392
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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
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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

Alternative Products

CatalogName
HY-172436Rocavorexant

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