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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)
CAS No: 1223405-08-0 Catalog No: AG00174F MDL No:
Product Description
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)
CAS Number:
1223405-08-0
Molecular Formula:
C21H24F2N6O6S
Molecular Weight:
526.5137
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
SMILES:
OS(=O)(=O)O.O[C@H]1CCN(C1)C(=O)Nc1cnn2c1nc(cc2)N1CCC[C@@H]1c1cc(F)ccc1F
UNII:
RDF76R62ID
Properties
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
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