AG009CMC

1338225-97-0 | 3-Chloro-5-[[1-[(4,5-dihydro-4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile

AG009CMC

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CAS Number	1338225-97-0
Catalog Number	AG009CMC(AGN-PC-0WAK3I)
Chemical Name	3-Chloro-5-[[1-[(4,5-dihydro-4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
IUPAC Name	3-chloro-5-[1-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)pyridin-3-yl]oxybenzonitrile
InChI	InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
InChI Key	ZIAOVIPSKUPPQW-UHFFFAOYSA-N
MDL Number	MFCD22417167
Molecular Formula	C17H11ClF3N5O3
Molecular Weight	425.7491
SMILES	N#CC1=CC(OC2=C(C(F)(F)F)C=CN(CC(N3C)=NNC3=O)C2=O)=CC(Cl)=C1
UNII	913P6LK81M
Synonyms	DORAVIRINE, MK-1439, Doravirine, 1338225-97-0, MK-1439, MK1439, UNII-913P6LK81M, 913P6LK81M, 3-chloro-5-[1-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)pyridin-3-yl]oxybenzonitrile, MK 1439, 3-Chloro-5-((1-((4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl)oxy)benzonitrile, 3-Chloro-5-({1-[(4-Methyl-5-Oxo-4,5-Dihydro-1h-1,2,4-Triazol-3-Yl)methyl]-2-Oxo-4-(Trifluoromethyl)-1,2-Dihydropyridin-3-Yl}oxy)benzonitrile, Doravirine [USAN:INN], 4ncg, Doravirine; MK-1439, MK-1439(Doravirine), Doravirine (MK-1439), Doravirine (JAN/USAN/INN), SCHEMBL2509885, CHEMBL2364608, DTXSID30158386, ZIAOVIPSKUPPQW-UHFFFAOYSA-N, BCP02296, EX-A1968, MFCD22417167, ZINC72317283, AKOS030528603, CS-5924, DB12301, SB17104, HY-16767, D10624, S900006160, 2KW, 3-chloro-5-[[1-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-3-pyridyl]oxy]benzonitrile, Benzonitrile, 3-chloro-5-((1-((4,5-dihydro-4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl)-1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl)oxy)-, Doravirine [USAN], D0R0TS, A12443,

Complexity	860
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	425.05g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	425.752g/mol
Monoisotopic Mass	425.05g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	98A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.1

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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