1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione -Drug Synthesis Database

【结构式】

【分子编号】66708

【品名】1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione

【CA登记号】764667-65-4

【分子式】C₁₆H₁₂F₆N₄O₂

【分子量】406.287

【元素组成】C 47.30% H 2.98% F 28.06% N 13.79% O 7.88%

与该中间体有关的原料药合成路线共 2 条

合成路线1 合成路线2

合成路线1

该中间体在本合成路线中的序号：(IX)

参考文献中间体

合成目标

【1】 Wenslow RM, Armstrong JD, Chen AM, et al. 2005. Novel crystal forms of a dihydrogen phosphate salt of a trizolopyrazine dipeptidyl peptidase IV inhibitor. W0 2005020920
【2】 Xiao Y, Armstrong JD, Krska SW, et aL. 2004. Process for the preparation of chiral β-amino acid derivatives by asymmetric hydrogenation of enamino esters and amides using trasition-metal complexed chiral ferrocenyldiphasphines. W0 2004085378

中间体序号	中间体编号	品名	CAS号	分子式	供应商	用于合成
(I)	27344	hydrazine	302-01-2	H₄N₂	详情	详情
(II)	66702	N'-(2-chloroacetyl)-2,2,2-trifluoroacetohydrazide		C₄H₄ClF₃N₂O₂	详情	详情
(III)	66703	2-(chloromethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole	723286-98-4	C₄H₂ClF₃N₂O	详情	详情
(IV)	66704	(Z)-2,2,2-trifluoro-N'-(piperazin-2-ylidene)acetohydrazide	763105-70-0	C₆H₉F₃N₄O	详情	详情
(V)	66705	3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride	486460-21-3	C₆H₇F₃N₄.HCl	详情	详情
(VI)	66706	2-(2,4,5-trifluorophenyl)acetic acid	209995-38-0	C₈H₅F₃O₂	详情	详情
(VII)	14738	Meldrum's acid; 2,2-dimethyl-1,3-dioxane-4,6-dione；Malonic acid cyclic isopropylidene ester	2033-24-1	C₆H₈O₄	详情	详情
(VIII)	66707	5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione		C₁₄H₁₁F₃O₅	详情	详情
(IX)	66708	1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione	764667-65-4	C₁₆H₁₂F₆N₄O₂	详情	详情
(X)	66709	(Z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one	767340-03-4	C₁₆H₁₃F₆N₅O	详情	详情

合成路线2

该中间体在本合成路线中的序号：(IX)

参考文献中间体

合成目标

【1】 Dreher SD. Ikemoto N, Njolito E et aL. 2004. Process for preparation of chiral β-anuno acid derivatives. W0 2004085661

中间体序号	中间体编号	品名	CAS号	分子式	供应商	用于合成
(VI)	66706	2-(2,4,5-trifluorophenyl)acetic acid	209995-38-0	C₈H₅F₃O₂	详情	详情
(I)	27344	hydrazine	302-01-2	H₄N₂	详情	详情
(II)	66702	N'-(2-chloroacetyl)-2,2,2-trifluoroacetohydrazide		C₄H₄ClF₃N₂O₂	详情	详情
(III)	66703	2-(chloromethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole	723286-98-4	C₄H₂ClF₃N₂O	详情	详情
(IV)	66704	(Z)-2,2,2-trifluoro-N'-(piperazin-2-ylidene)acetohydrazide	763105-70-0	C₆H₉F₃N₄O	详情	详情
(V)	66705	3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride	486460-21-3	C₆H₇F₃N₄.HCl	详情	详情
(VII)	14738	Meldrum's acid; 2,2-dimethyl-1,3-dioxane-4,6-dione；Malonic acid cyclic isopropylidene ester	2033-24-1	C₆H₈O₄	详情	详情
(VIII)	66707	5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione		C₁₄H₁₁F₃O₅	详情	详情
(IX)	66708	1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione	764667-65-4	C₁₆H₁₂F₆N₄O₂	详情	详情
(X)	66710	（R）-2-amino-2-phenylacetamide		C₈H₁₀N₂O	详情	详情
(XI)	66711	(R,Z)-2-((4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)but-2-en-2-yl)amino)-2-phenylacetamide		C₂₄H₂₀F₆N₆O₂	详情	详情
(XII)	66712	(2R)-2-((4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl)amino)-2-phenylacetamide		C₂₄H₂₂F₆N₆O₂	详情	详情

Extended Information