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1607431-21-9 | 1-Pyrrolidinecarboxamide, 3-ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(,2,2-trifluoroethyl)-,(3S,4R)-,(2R,3R)-2,3-dihydroxybutanedioate, hydrate (1:1:4)
CAS No: 1607431-21-9 Catalog No: AG003ARK MDL No:
Product Description
Catalog Number:
AG003ARK
Chemical Name:
1-Pyrrolidinecarboxamide, 3-ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(,2,2-trifluoroethyl)-,(3S,4R)-,(2R,3R)-2,3-dihydroxybutanedioate, hydrate (1:1:4)
CAS Number:
1607431-21-9
Molecular Formula:
C21H33F3N6O11
Molecular Weight:
602.5155
IUPAC Name:
(2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tetrahydrate
InChI:
InChI=1S/C17H19F3N6O.C4H6O6.4H2O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15;5-1(3(7)8)2(6)4(9)10;;;;/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27);1-2,5-6H,(H,7,8)(H,9,10);4*1H2/t10-,11+;1-,2-;;;;/m11..../s1
InChI Key:
LATZVDXOTDYECD-ARKNDKGZSA-N
SMILES:
OC(=O)[C@@H]([C@H](C(=O)O)O)O.CC[C@@H]1CN(C[C@@H]1c1cnc2n1c1cc[nH]c1nc2)C(=O)NCC(F)(F)F.O.O.O.O
UNII:
7KCW9IQM02
Properties
Complexity:
695
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
6
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
602.216g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
10
Isotope Atom Count:
0
Molecular Weight:
602.521g/mol
Monoisotopic Mass:
602.216g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
197A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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