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1454850-15-7 | Benzoic acid, 2-[(1R)-1-[[2-amino-5-[5-cyano-1-methyl-3-[(methylamino)methyl]-1H-pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluoro-, hydrochloride (1:1)
CAS No: 1454850-15-7 Catalog No: AG001D39 MDL No:
Product Description
Catalog Number:
AG001D39
Chemical Name:
Benzoic acid, 2-[(1R)-1-[[2-amino-5-[5-cyano-1-methyl-3-[(methylamino)methyl]-1H-pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluoro-, hydrochloride (1:1)
CAS Number:
1454850-15-7
Molecular Formula:
C21H22ClFN6O3
Molecular Weight:
460.8892
IUPAC Name:
2-[(1R)-1-[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]pyridin-3-yl]oxyethyl]-4-fluorobenzoic acid
InChI:
InChI=1S/C21H21FN6O3/c1-11(15-7-13(22)4-5-14(15)21(29)30)31-18-6-12(9-26-20(18)24)19-16(10-25-2)27-28(3)17(19)8-23/h4-7,9,11,25H,10H2,1-3H3,(H2,24,26)(H,29,30)/t11-/m1/s1
InChI Key:
IFEPJAKXCDYTOK-LLVKDONJSA-N
SMILES:
CNCc1nn(c(c1c1cnc(c(c1)O[C@@H](c1cc(F)ccc1C(=O)O)C)N)C#N)C.Cl
Properties
Complexity:
675
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
424.166g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
424.436g/mol
Monoisotopic Mass:
424.166g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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