AG001ASN

1393477-72-9 | 2-Propenoic acid, 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl]-, 2-(2-pyrazinyl)hydrazide, (2Z)-

AG001ASN

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CAS Number	1393477-72-9
Catalog Number	AG001ASN(AGN-PC-0WCXXJ)
Chemical Name	2-Propenoic acid, 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl]-, 2-(2-pyrazinyl)hydrazide, (2Z)-
IUPAC Name	(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide
InChI	InChI=1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/b4-1-
InChI Key	DEVSOMFAQLZNKR-RJRFIUFISA-N
MDL Number	MFCD27987944
Molecular Formula	C17H11F6N7O
Molecular Weight	443.3060
SMILES	O=C(NNC1=NC=CN=C1)/C=C\N2N=C(C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)N=C2
UNII	31TZ62FO8F
Synonyms	KPT-330, selinexor, Selinexor, KPT-330, 1393477-72-9, Selinexor (KPT-330), UNII-31TZ62FO8F, KPT 330, 31TZ62FO8F, (Z)-3-(3-(3,5-Bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-N'-(pyrazin-2-yl)acrylohydrazide, 2-Propenoic acid, 3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-, 2-(2-pyrazinyl)hydrazide, (2Z)-, 2-Propenoic acid, 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl]-, 2-(2-pyrazinyl)hydrazide, (2Z)-, Selinexor [USAN:INN], KPT330;Selinexor, Tube706, KPT-330(Selinexor), CHEMBL3545185, SCHEMBL14678327, GTPL10036, EX-A870, DEVSOMFAQLZNKR-RJRFIUFISA-N, (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide, 2500AH, MFCD27987944, ZINC96170454, DB11942, NCGC00386310-03, compound 70 [WO2013019561A1], N-Hydroxy-N'-(2-phenylethyl)isophthalamide, S7252, SW219336-1, A12582, J-690156, (2Z)-2-(2-Pyrazinyl)hydrazide-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl]-2-propenoic acid, D00LNW, KPT330, B1464,

Complexity	621
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	443.093g/mol
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	443.313g/mol
Monoisotopic Mass	443.093g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	97.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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