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Rolapitant

CAT: 0957-S5476-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0957-S5476-25mgSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
552292-08-7
Synonyms
SCH-619734
Target
Neurokinin Receptor
Applications
Neuronal Signaling
Smiles
CC (C1=CC (=CC (=C1) C (F) (F) F) C (F) (F) F) OCC2 (CCC3 (CCC (=O) N3) CN2) C4=CC=CC=C4
Molecular Formula
C25H26F6N2O2
Additionnal Information
Rolapitant (SCH-619734) is a selective and competitive antagonist of human substance P/NK1 receptors with antiemetic activity. It has a high affinity for the human NK1 receptor of 0.66 nM and high selectivity over the human NK2 and NK3 subtypes of >1000-fold, as well as preferential affinity for human, guinea pig, gerbil and monkey NK1 receptors over rat, mouse and rabbit.
Storage Conditions
3 years -20°C powder

Chemical Information

Rolapitant

Rolapitant is an azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional phenyl and 1-{[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl substituents at position 8. Used (in the form of the hydrochloride hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It is an ether, a member of piperidines, an azaspiro compound, an organofluorine compound and a member of pyrrolidin-2-ones. It is a conjugate base of a rolapitant(1+).

CAS Number552292-08-7
PubChem CID10311306
IUPAC Name(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
Molecular FormulaC25H26F6N2O2
Molecular Weight500.5
XLogP4.4
Topological Polar Surface Area50.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity731
SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)CN2)C4=CC=CC=C4
InChI
InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1
InChIKey
FIVSJYGQAIEMOC-ZGNKEGEESA-N
Chemical Structure
2D Structure
2D structure of Rolapitant
CAS: 552292-08-7
CID: 10311306
Formula: C25H26F6N2O2
MW: 500.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight500.5
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass500.18984705
Monoisotopic Mass500.18984705
Topological Polar Surface Area50.4 Ų
Heavy Atom Count35
Formal Charge0
Complexity731
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS384008-01Rolapitant
CS-O-64790Rolapitant-d4
A13680-500Rolapitant 500mg
A13680-100Rolapitant 100mg
A13680-10Rolapitant 10mg
A13680-1Rolapitant 1mg
BUP07441-01Rolapitant hydrochloride
B5910-50Rolapitant HCl

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