AG0039T4

1108743-60-7 | N-[5-[(3,5-Difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)amino]benzamide

AG0039T4

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CAS Number	1108743-60-7
Catalog Number	AG0039T4(AGN-PC-0WGCZI)
Chemical Name	N-[5-[(3,5-Difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)amino]benzamide
IUPAC Name	N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
InChI	InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
InChI Key	HAYYBYPASCDWEQ-UHFFFAOYSA-N
MDL Number	MFCD28129099
Molecular Formula	C31H34F2N6O2
Molecular Weight	560.6375
SMILES	FC=1C=C(C=C(C1)F)CC=1C=C2C(=NNC2=CC1)NC(C1=C(C=C(C=C1)N1CCN(CC1)C)NC1CCOCC1)=O
UNII	L5ORF0AN1I
Synonyms	entrectinib, N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methyl-1-piperazinyl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide, NMS-E628, RXDX-101, Entrectinib, 1108743-60-7, RXDX-101, NMS-E628, Entrectinib (RXDX-101), UNII-L5ORF0AN1I, L5ORF0AN1I, Benzamide, N-(5-((3,5-difluorophenyl)methyl)-1H-indazol-3-yl)-4-(4-methyl-1-piperazinyl)-2-((tetrahydro-2H-pyran-4-yl)amino)-, Benzamide, N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)amino]-, N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide, Entrectinib [USAN:INN], YMX, Entrectinib, 95%, entrectinib-rxdx-101, Kinome_2659, Entrectinib(rxdx-101), Entrectinib (USAN/INN), Entrectinib; NMS-E628, GTPL8290, SCHEMBL3512601, CHEMBL1983268, KS-00000TSK, NMS-E-628, HAYYBYPASCDWEQ-UHFFFAOYSA-N, BCP16174, EX-A2261, MFCD28129099, s7998, ZINC43204146, AKOS030632786, DB11986, SB17194, NCGC00484067-01, NCGC00484067-03, AK547001, DA-47850, HY-12678, N-(5-(3,5-Difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide, B5859, FT-0736318, D10926, S900006830, N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide, N-[5-(3,5-Difluoro-benzyl)-1H-indazol-3-yl]-4-(4-methyl-piperazin-1-yl)-2-(tetrahydro-pyran-4-ylamino)-benzamide, N-{5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide, N-{5-[(3,5-difluorophenyl)methyl]-3H-indazol-3-ylidene}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide, Entrectinib [INN], D0O0LS, RXDX 101, C31-H34-F2-N6-O2, CS-4343, A15801, N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-((tetrahydro-2H-pyran-4-yl)amino)benzamide, N-[5-(3,5-Difluorobenzyl)-1H-indazol-3-yl]-4-(4 methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)Benzamide,

Complexity	847
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	560.271g/mol
Formal Charge	0
Heavy Atom Count	41
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	560.65g/mol
Monoisotopic Mass	560.271g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	85.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5.7

GHS Hazard and Precautionary Statements

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

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