netupitant   Click here for help

GtoPdb Ligand ID: 5742

Synonyms: Ro 67-31898/000 | Ro-673189000
Approved drug PDB Ligand
netupitant is an approved drug (FDA (2014), EMA (2015))
Compound class: Synthetic organic
Comment: Netupitant is a selective tachykinin receptor 1 (NK1) receptor antagonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 39.68
Molecular weight 578.25
XLogP 7.55
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCN(CC1)c1ncc(c(c1)c1ccccc1C)N(C(=O)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C)C
Isomeric SMILES CN1CCN(CC1)c1ncc(c(c1)c1ccccc1C)N(C(=O)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C)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
InChI Key WAXQNWCZJDTGBU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2014), EMA (2015))
IUPAC Name Click here for help
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide
International Nonproprietary Names Click here for help
INN number INN
8409 netupitant
Synonyms Click here for help
Ro 67-31898/000 | Ro-673189000
Database Links Click here for help
CAS Registry No. 290297-26-6 (source: SciFinder)
ChEMBL Ligand CHEMBL206253
DrugCentral Ligand 4898
GtoPdb PubChem SID 178102368
PubChem CID 6451149
RCSB PDB Ligand GAW
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Wikipedia Netupitant