AG008THJ

1137608-69-5 | 4-[2-Amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-4-pyrimidinyl]-L-phenylalanine ethyl ester N-benzoylglycine salt

AG008THJ

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CAS Number	1137608-69-5
Catalog Number	AG008THJ(AGN-PC-0WNNSX)
Chemical Name	4-[2-Amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-4-pyrimidinyl]-L-phenylalanine ethyl ester N-benzoylglycine salt
IUPAC Name	2-benzamidoacetic acid;ethyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoate
InChI	InChI=1S/C27H26ClF3N6O3.C9H9NO3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37;11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35);1-5H,6H2,(H,10,13)(H,11,12)/t20-,24+;/m0./s1
InChI Key	XSFPZBUIBYMVEA-CELUQASASA-N
MDL Number	MFCD22741520
Molecular Formula	C36H35ClF3N7O6
Molecular Weight	754.1546
SMILES	O=C([C@H](CC1=CC=C(C=C1)C2=CC(O[C@H](C3=C(C=C(C=C3)Cl)N4C=CC(C)=N4)C(F)(F)F)=NC(N)=N2)N)OCC.O=C(C5=CC=CC=C5)NCC(O)=O
UNII	3T25U84H4U
Synonyms	LX1032, LX1606, telotristat, telotristat etiprate, Telotristat etiprate, 1137608-69-5, LX1606 Hippurate, LX1606, LX 1606 Hippurate, UNII-3T25U84H4U, LX1032 hippurate, Telotristat etiprate [USAN], 3T25U84H4U, Telotristat Etiprate (LX 1606 Hippurate), Telotristat etiprate (USAN), LX-1606 Hippurate, 4-[2-Amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-4-pyrimidinyl]-L-phenylalanine ethyl ester N-benzoylglycine salt, LX1606 (Hippurate), Telotristat ethyl hippurate, CHEMBL3348963, XSFPZBUIBYMVEA-CELUQASASA-N, AOB87109, EX-A1619, s2173, AKOS027250730, CS-0429, SB18007, telotristat-etiprate-lx-1606-hippurate, NCGC00346476-01, BC660143, HY-13055, SC-94290, FT-0697335, SW219281-1, D09975, W-5754, (S)-Ethyl 2-amino-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)propanoate Hippurate, 2-benzamidoacetic acid, ((S)-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)-1-ethoxy-1-oxopropan-2-yl)amide salt, 4-[2-Amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-4-pyrimidi, hippuric acid ethyl (2S)-2-amino-3-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoate, 1137608-69-5 (etiprate), A10542, 2-Benzamidoacetic acid, ((S)-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)-1-ethoxy-1-oxopr, 1033805-22-9, 4-[2-Amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-4-pyrimidinyl]-L-phenylalanineethylesterN-benzoylglycinesalt,

Complexity	1020
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	753.229g/mol
Formal Charge	0
Heavy Atom Count	53
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	754.164g/mol
Monoisotopic Mass	753.229g/mol
Rotatable Bond Count	13
Topological Polar Surface Area	198A^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

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