1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

Base Information

Chemical Name:1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CAS No.:701213-27-6
Molecular Formula:C₂₃H₂₀FN₇O₃
Molecular Weight:461.455
Hs Code.:
ChEMBL ID:CHEMBL2332338
DSSTox Substance ID:DTXSID501104846

Synonyms:SCHEMBL2629185;CHEMBL2332338;DTXSID501104846;1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;701213-27-6;1-(4-Benzoyl-1-piperazinyl)-2-[4-fluoro-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-1,2-ethanedione;Piperazine, 1-benzoyl-4-[2-[4-fluoro-7-(3-methyl-1-H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-1,2-dioxoethyl]-

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Chemical Property of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

Chemical Property:

XLogP3:1.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:4
Exact Mass:461.16116569
Heavy Atom Count:34
Complexity:787

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)F

Technology Process of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

There total 8 articles about 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

: 6628-77-9
6-methoxy-pyridin-3-ylamine

: 701213-27-6
C₂₃H₂₀FN₇O₃

: 701213-28-7
C₂₃H₂₀FN₇O₃

Guidance literature:: Multi-step reaction with 7 steps

1.1: tetrafluoroboric acid; sodium nitrite / ethanol; water / 3 h / 0 °C / Inert atmosphere

1.2: 4 h / 100 °C / Inert atmosphere

2.1: hydrogenchloride / toluene / 2 h / Inert atmosphere; Sealed tube; Heating

3.1: sulfuric acid; nitric acid / 1 h / 20 - 80 °C / Inert atmosphere

4.1: tetrahydrofuran / 2.25 h / Inert atmosphere; Cooling

5.1: aluminum (III) chloride; 1-ethyl-3-methyl-1H-imidazol-3-ium chloride / 8 h / 20 °C / Inert atmosphere

5.2: Inert atmosphere; Cooling with ice

6.1: N-ethyl-N,N-diisopropylamine; 3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one / N,N-dimethyl-formamide / 20 °C / Inert atmosphere

7.1: potassium carbonate; copper / 6 h / 140 °C / Inert atmosphere; Sealed tube

With hydrogenchloride; aluminum (III) chloride; tetrafluoroboric acid; sulfuric acid; nitric acid; copper; potassium carbonate; 1-ethyl-3-methyl-1H-imidazol-3-ium chloride; N-ethyl-N,N-diisopropylamine; 3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one; sodium nitrite; In tetrahydrofuran; ethanol; water; N,N-dimethyl-formamide; toluene; 4.1: |Bartoli Indole Synthesis;
DOI:10.1021/jm3016377

Reference yield:

: 51173-04-7
5-fluoro-2-methoxypyridine

: 701213-27-6
C₂₃H₂₀FN₇O₃

: 701213-28-7
C₂₃H₂₀FN₇O₃

Guidance literature:: Multi-step reaction with 6 steps

1.1: hydrogenchloride / toluene / 2 h / Inert atmosphere; Sealed tube; Heating

2.1: sulfuric acid; nitric acid / 1 h / 20 - 80 °C / Inert atmosphere

3.1: tetrahydrofuran / 2.25 h / Inert atmosphere; Cooling

4.1: aluminum (III) chloride; 1-ethyl-3-methyl-1H-imidazol-3-ium chloride / 8 h / 20 °C / Inert atmosphere

4.2: Inert atmosphere; Cooling with ice

5.1: N-ethyl-N,N-diisopropylamine; 3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one / N,N-dimethyl-formamide / 20 °C / Inert atmosphere

6.1: potassium carbonate; copper / 6 h / 140 °C / Inert atmosphere; Sealed tube

With hydrogenchloride; aluminum (III) chloride; sulfuric acid; nitric acid; copper; potassium carbonate; 1-ethyl-3-methyl-1H-imidazol-3-ium chloride; N-ethyl-N,N-diisopropylamine; 3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one; In tetrahydrofuran; N,N-dimethyl-formamide; toluene; 3.1: |Bartoli Indole Synthesis;
DOI:10.1021/jm3016377

Reference yield:

: 136888-20-5
5-fluoro-2-hydroxy-3-nitropyridine

: 701213-27-6
C₂₃H₂₀FN₇O₃

: 701213-28-7
C₂₃H₂₀FN₇O₃

Guidance literature:: Multi-step reaction with 4 steps

1.1: tetrahydrofuran / 2.25 h / Inert atmosphere; Cooling

2.1: aluminum (III) chloride; 1-ethyl-3-methyl-1H-imidazol-3-ium chloride / 8 h / 20 °C / Inert atmosphere

2.2: Inert atmosphere; Cooling with ice

3.1: N-ethyl-N,N-diisopropylamine; 3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one / N,N-dimethyl-formamide / 20 °C / Inert atmosphere

4.1: potassium carbonate; copper / 6 h / 140 °C / Inert atmosphere; Sealed tube

With aluminum (III) chloride; copper; potassium carbonate; 1-ethyl-3-methyl-1H-imidazol-3-ium chloride; N-ethyl-N,N-diisopropylamine; 3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one; In tetrahydrofuran; N,N-dimethyl-formamide; 1.1: |Bartoli Indole Synthesis;
DOI:10.1021/jm3016377