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Netupitant

CAT: 1410-M18372-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M18372-05Size:50 mg
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Description
Netupitant is a specific neurokinin 1 (NK1) receptor antagonist (Ki: 0.95 nM) .
CAS Number
290297-26-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
578.59
Molecular Formula
C30H32F6N4O
Notes
Research use only, not for human use.
Receptor
NK1

Chemical Information

Netupitant

Netupitant is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid with the secondary amino group of N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-amine; an antiemetic used in combination with palonosetron hydrochloride (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It is a member of toluenes, a monocarboxylic acid amide, an organofluorine compound, an aminopyridine, a N-alkylpiperazine and a N-arylpiperazine.

CAS Number290297-26-6
PubChem CID6451149
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide
Molecular FormulaC30H32F6N4O
Molecular Weight578.6
XLogP6.8
Topological Polar Surface Area39.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count41
Formal Charge0
Complexity865
SMILES
CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C
InChI
InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3
InChIKey
WAXQNWCZJDTGBU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Netupitant
CAS: 290297-26-6
CID: 6451149
Formula: C30H32F6N4O
MW: 578.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight578.6
XLogP36.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass578.24803063
Monoisotopic Mass578.24803063
Topological Polar Surface Area39.7 Ų
Heavy Atom Count41
Formal Charge0
Complexity865
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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