AG00HVL5

1394820-77-9 | N-(3-Fluoro-4-((7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl)oxy)phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide p-toluenesulfonate

AG00HVL5

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CAS Number	1394820-77-9
Catalog Number	AG00HVL5(AGN-PC-0WCK2Z)
Chemical Name	N-(3-Fluoro-4-((7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl)oxy)phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide p-toluenesulfonate
IUPAC Name	N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;4-methylbenzenesulfonic acid
InChI	InChI=1S/C31H29FN4O5.C7H8O3S/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39;1-6-2-4-7(5-3-6)11(8,9)10/h5-17,39H,18H2,1-4H3,(H,34,37);2-5H,1H3,(H,8,9,10)
InChI Key	NAUYISNCVNUUDK-UHFFFAOYSA-N
MDL Number	MFCD28142839
Molecular Formula	C38H37FN4O8S
Molecular Weight	728.7858
SMILES	O=C(C1=C(C)N(C)N(C2=CC=CC=C2)C1=O)NC3=CC=C(OC4=CC=NC5=CC(OCC(C)(O)C)=CC=C45)C(F)=C3.CC6=CC=C(S(=O)(O)=O)C=C6
UNII	R7I5725FES
Synonyms	Ningetinib Tosylate, 1394820-77-9, N-(3-fluoro-4-((7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl)oxy)phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide p-toluenesulfonate, UNII-R7I5725FES, R7I5725FES, CT-053-ptsa, SCHEMBL12003816, NAUYISNCVNUUDK-UHFFFAOYSA-N, SB17297, AK185095, HY-107145, CS-0027426, 1H-Pyrazole-4-carboxamide, N-(3-fluoro-4-((7-(2-hydroxy-2-methylpropoxy)-4-quinolinyl)oxy)phenyl)-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-, 4-methylbenzenesulfonate (1:1), N-(3-Fluoro-4-((7-(2-hydroxy-2-methyl-propoxy)-4-quinolyl)oxy)phenyl)-1,5-dimethyl-3-oxo-2-phenyl-pyrazole-4-carboxamide, 4-methylbenzenesulfonic acid,

Complexity	1190
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	728.232g/mol
Formal Charge	0
Heavy Atom Count	52
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	728.792g/mol
Monoisotopic Mass	728.232g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	167A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

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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