AG00174F

1223405-08-0 | 1-Pyrrolidinecarboxamide, N-[5-[(2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-, (3S)-, sulfate (1:1)

AG00174F

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CAS Number	1223405-08-0
Catalog Number	AG00174F
Chemical Name	1-Pyrrolidinecarboxamide, N-[5-[(2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-, (3S)-, sulfate (1:1)
IUPAC Name	(3S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;sulfuric acid
InChI	InChI=1S/C21H22F2N6O2.H2O4S/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27;1-5(2,3)4/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31);(H2,1,2,3,4)/t14-,18+;/m0./s1
InChI Key	PXHANKVTFWSDSG-QLOBERJESA-N
MDL Number	MFCD29472286
Molecular Formula	C21H24F2N6O6S
Molecular Weight	526.5137
SMILES	S(=O)(=O)(O)O.FC1=C(C=C(C=C1)F)[C@@H]1N(CCC1)C1=NC=2N(C=C1)N=CC2NC(=O)N2C[C@H](CC2)O
UNII	RDF76R62ID
Synonyms	ARRY-470, larotrectinib, LOXO-101, N-(5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide, Larotrectinib sulfate, LOXO-101 sulfate, UNII-RDF76R62ID, RDF76R62ID, 1223405-08-0, Larotrectinib (LOXO-101) sulfate, ARRY-470, Larotrectinib sulfate (USAN), Larotrectinib sulfate [USAN], (S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide sulfate, 1-Pyrrolidinecarboxamide, N-(5-((2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxy-, (3S)-, sulfate (1:1), 1-Pyrrolidinecarboxamide, N-[5-[(2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-, (3S)-, sulfate (1:1), ARRY-470 sulfate, LOXO-101(sulfate), LOXO-101 (sulfate), SCHEMBL2239598, CHEMBL3989939, PXHANKVTFWSDSG-QLOBERJESA-N, HY-12866A, s7960, AKOS030526332, CS-5314, D11138, (S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)-pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide hydrogen sulfate, Larotrectinib, LOXO-101,

Complexity	741
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	526.145g/mol
Formal Charge	0
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	526.516g/mol
Monoisotopic Mass	526.145g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	169A^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

Certificate of Analysis

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