AG000JM1

1228591-30-7 | N-[7-cyano-6-(4-fluoro-3-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

AG000JM1

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CAS Number	1228591-30-7
Catalog Number	AG000JM1(AGN-PC-0WAG59)
Chemical Name	N-[7-cyano-6-(4-fluoro-3-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
IUPAC Name	N-[7-cyano-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
InChI	InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
InChI Key	OJFKUJDRGJSAQB-UHFFFAOYSA-N
MDL Number	MFCD26960965
Molecular Formula	C27H18F4N4O3S
Molecular Weight	554.5154
SMILES	C(#N)C1=C(C=CC=2N=C(SC21)NC(=O)C2CC2)OC2=CC(=C(C=C2)F)NC(CC2=CC(=CC=C2)C(F)(F)F)=O
Synonyms	TAK-632, TAK-632, 1228591-30-7, TAK632, N-(7-cyano-6-(4-fluoro-3-(2-(3-(trifluoromethyl)phenyl)acetamido)phenoxy)benzo[d]thiazol-2-yl)cyclopropanecarboxamide, N-{7-Cyano-6-[4-Fluoro-3-({[3-(Trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-Benzothiazol-2-Yl}cyclopropanecarboxamide, C27H18F4N4O3S, 4ksp, SCHEMBL823682, CHEMBL3125890, BDBM99471, EX-A242, SYN1203, TAK 632, OJFKUJDRGJSAQB-UHFFFAOYSA-N, HMS3653M08, AOB87729, 2742AH, MFCD26960965, s7291, ZINC68208189, AKOS025405225, CS-1697, NCGC00371156-09, AS-16332, BC600372, DA-47029, HY-15767, QC-10896, AB0098300, FT-0700129, SW219895-1, US8497274, 32, J-690078, 1SU, Benzeneacetamide, N-[5-[[7-cyano-2-[(cyclopropylcarbonyl)amino]-6-benzothiazolyl]oxy]-2-fluorophenyl]-3-(trifluoromethyl)-, N-[7-CYANO-6-(4-FLUORO-3-{2-[3-(TRIFLUOROMETHYL)PHENYL]ACETAMIDO}PHENOXY)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE, N-[7-cyano-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide, ACN-029552, A8226, A13323, 1-(2-fluoro-4-(1H-pyrazol-1-yl)phenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one,

Complexity	957
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	554.104g/mol
Formal Charge	0
Heavy Atom Count	39
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	554.52g/mol
Monoisotopic Mass	554.104g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	132A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

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