1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)pyridin-2-yl]-1-methylpiperazin-1-ium-1-yl]methyl hydrogen phosphate;chloride;hydrochloride

2.1.2 InChI

InChI=1S/C31H35F6N4O5P.2ClH/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37;;/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45);2*1H/p-1

2.1.3 InChI Key

LBTQUZNIWCWBNN-UHFFFAOYSA-M

2.1.4 Canonical 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)N4CC[N+](CC4)(C)COP(=O)(O)[O-].Cl.[Cl-]

2.1.5 Isomeric 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)N4CC[N+](CC4)(C)COP(=O)(O)[O-].Cl.[Cl-]

2.2 Create Date

2017-05-28

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₃₆Cl₂F₆N₄O₅P-
Molecular Weight	760.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	8
Exact Mass	759.1704566 g/mol
Monoisotopic Mass	759.1704566 g/mol
Topological Polar Surface Area	106 A^2
Heavy Atom Count	49
Formal Charge	-1
Complexity	1100
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

4 Drug and Medication Information

4.1 Drug Information

1 of 1
Drug Name	AKYNZEO
Active Ingredient	FOSNETUPITANT CHLORIDE HYDROCHLORIDE; PALONOSETRON HYDROCHLORIDE
Company	HELSINN HLTHCARE (Application Number: N210493)

Fosnetupitant Chloride Hydrochloride

Fosnetupitant chloride hydrochloride

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5 Drugs in Development

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DRUG PRODUCT COMPOSITIONS

POWDER;INTRAVENOUS - EQ 235MG BASE/VIAL;EQ 0.25MG BASE/VIAL

SOLUTION;INTRAVENOUS - EQ 235MG BASE/20ML (EQ 11.75MG BASE/ML);EQ 0.25MG BASE/20ML (EQ 0.0125MG BASE/ML)

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