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1627676-59-8 | 6-Isoquinolinesulfonamide, 8-fluoro-1,2,3,4-tetrahydro-N-[(1R)-2-oxo-2-(1-pyrrolidinyl)-1-[[3-(trifluoromethyl)phenyl]methyl]ethyl]-
CAS No: 1627676-59-8 Catalog No: AG001TET MDL No:MFCD28348361
Product Description
Catalog Number:
AG001TET
Chemical Name:
6-Isoquinolinesulfonamide, 8-fluoro-1,2,3,4-tetrahydro-N-[(1R)-2-oxo-2-(1-pyrrolidinyl)-1-[[3-(trifluoromethyl)phenyl]methyl]ethyl]-
CAS Number:
1627676-59-8
Molecular Formula:
C23H25F4N3O3S
Molecular Weight:
499.5215
MDL Number:
MFCD28348361
IUPAC Name:
8-fluoro-N-[(2R)-1-oxo-1-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
InChI:
InChI=1S/C23H25F4N3O3S/c24-20-13-18(12-16-6-7-28-14-19(16)20)34(32,33)29-21(22(31)30-8-1-2-9-30)11-15-4-3-5-17(10-15)23(25,26)27/h3-5,10,12-13,21,28-29H,1-2,6-9,11,14H2/t21-/m1/s1
InChI Key:
JCKGSPAAPQRPBW-OAQYLSRUSA-N
SMILES:
O=C([C@H](NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)Cc1cccc(c1)C(F)(F)F)N1CCCC1
Properties
Complexity:
813
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
499.155g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
499.525g/mol
Monoisotopic Mass:
499.155g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
86.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| (R)-PFI-2 is a potent and selective inhibitor of SETD7 methyltransferase activity in cells. | Proceedings of the National Academy of Sciences of the United States of America 20140902 |
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