AG008TG5

1186486-62-3 | Evacetrapib (LY2484595)

AG008TG5

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CAS Number	1186486-62-3
Catalog Number	AG008TG5(AGN-PC-0WAKXC)
Chemical Name	Evacetrapib (LY2484595)
IUPAC Name	4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexane-1-carboxylic acid
InChI	InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20?,22?,26-/m0/s1
InChI Key	IHIUGIVXARLYHP-UXNJHFGPSA-N
MDL Number	MFCD23105886
Molecular Formula	C32H37F6N5O2
Molecular Weight	637.6589
SMILES	OC(=O)[C@@H]1CC[C@H](CC1)CN1CCC[C@@H](c2c1c(C)cc(c2)C)C(c1nnn(n1)C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
UNII	51XWV9K850
Synonyms	evacetrapib, LY 2484595, LY-2484595, LY2484595, Evacetrapib, 1186486-62-3, LY2484595, Evacetrapib (LY2484595), UNII-51XWV9K850, LY-2484595, LY 2484595, 51XWV9K850, Evacetrapib [USAN:INN], AK172427, Evacetrapib (USAN), Tube726, evacetrapib-ly2484595, SCHEMBL108367, SCHEMBL108602, SCHEMBL141340, GTPL8401, CHEMBL2017179, EX-A621, C31H36F6N6O2, IHIUGIVXARLYHP-YBXDKENTSA-N, HMS3651J12, (1S,4r)-4-(((S)-5-((3,5-bis(trifluoromethyl)benzyl)(2-methyl-2H-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)methyl)cyclohexanecarboxylic acid, 4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexane-1-carboxylic acid, KS-000007CQ, 2407AH, BDBM50381415, MFCD23105886, s2925, ZINC84616673, AKOS032947275, ZINC150338934, ZINC250915642, ACN-036845, CS-0658, DB11655, PB36744, SB20465, AC-30238, AS-35108, BC600718, HY-13327, QC-10169, AB0098006, SW219342-1, A11397, D10121, bis(trifluoromethyl)phenyl]methyl}(2-methyl-2H-, J-690053, tetrahydro-1H-1-benzazepin-1-yl]methyl}cyclohexane-1-, (1r,4r)-4-{[(5S)-5-({[3,5-, 1,2,3,4-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-, (1S,4r)-4-(((S)-5-((3,5-bis(trifluoromethyl)benzyl)(2-methyl-2H-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)methyl)cyclohexane-1-carboxylic acid, (S)-4-((5-((3,5-bis(trifluoromethyl)benzyl)(2-methyl-2H-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)methyl)cyclohexane-1-carboxylic acid, Cyclohexanecarboxylic acid, 4-(((5S)-5-(((3,5-bis(trifluoromethyl)phenyl)methyl)(2- methyl-2H-tetrazol-5-yl)amino)-2,3,4,5-tetrahydro-7,9-dimethyl-1H-1-benzazepin-1- yl)methyl)-, trans-, trans-(1S,4r)-4-(((S)-5-((3,5-bis(trifluoromethyl)benzyl)(2-methyl-2H-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)methyl)cyclohexanecarboxylic acid, Trans-4-(((5S)-5-(((3,5-bis(trifluoromethyl)phenyl)methyl)(2-methyl-2H-tetrazol-5- yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-benzazepin-1-yl)methyl) cyclohexanecarboxylic acid, Trans-4-[[(5S)-5-[[[3,5-bis(trifluoromethyl)phenyl]methyl](2-methyl-2H-tetrazol-5-yl)amino]-2,3,4,5-tetrahydro-7,9-dimethyl-1H-1-b enzazepin-1-yl]methyl]-cyclohexanecarboxylic acid, Trans-4-[[(5S)-5-[[[3,5-bis(trifluoromethyl)phenyl]methyl](2-methyl-2H-tetrazol-5-yl)amino]-2,3,4,5-tetrahydro-7,9-dimethyl-1H-1-benzazepin-1-yl]methyl]-cyclohexanecarboxylic acid, Ribociclib, Carboxylic acid, Evacetrapib [USAN], D02XXN, A4377, (1S,4r)-4-(((S)-5-((3,5-Bis(trifluoromethyl)benzyl)(2-methyl-2H-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)methyl)cyclohexanec,

Complexity	973
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	638.28g/mol
Formal Charge	0
Heavy Atom Count	45
Hydrogen Bond Acceptor Count	13
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	638.659g/mol
Monoisotopic Mass	638.28g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	87.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	7.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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