About [(3R,4S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate;[1-[[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate;6-(5-chloropyrimidin-2-yl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloropyrimidin-2-yl)-3-[4-[(3-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[1-[[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate
[(3R,4S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate;[1-[[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate;6-(5-chloropyrimidin-2-yl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloropyrimidin-2-yl)-3-[4-[(3-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[1-[[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate (PubChem CID 157468573) has the molecular formula C131H129Cl5F5N23O26S
and a molecular weight of 2745.93 g/mol. Its IUPAC name is [(3R,4S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate;[1-[[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate;6-(5-chloropyrimidin-2-yl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloropyrimidin-2-yl)-3-[4-[(3-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[1-[[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate.
Frequently Asked Questions
What is the IUPAC name of [(3R,4S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate;[1-[[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate;6-(5-chloropyrimidin-2-yl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloropyrimidin-2-yl)-3-[4-[(3-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[1-[[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate?
The IUPAC name of [(3R,4S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate;[1-[[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate;6-(5-chloropyrimidin-2-yl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloropyrimidin-2-yl)-3-[4-[(3-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[1-[[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate (CID 157468573) is [(3R,4S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate;[1-[[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate;6-(5-chloropyrimidin-2-yl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloropyrimidin-2-yl)-3-[4-[(3-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[1-[[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate.
What is the SMILES notation for [(3R,4S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate;[1-[[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate;6-(5-chloropyrimidin-2-yl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloropyrimidin-2-yl)-3-[4-[(3-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[1-[[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate?
The canonical SMILES for [(3R,4S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate;[1-[[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate;6-(5-chloropyrimidin-2-yl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloropyrimidin-2-yl)-3-[4-[(3-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[1-[[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate is CCC(=O)OC1(COc2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cc2OC)CC(F)(F)C1.CCC(=O)OC1(COc2ccc(-n3cnn4cc(-c5ncc(Cl)cn5)cc4c3=O)cc2OC)CC(F)(F)C1.CCS(=O)(=O)C[C@@H](O)COc1ccc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)cc1OC.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1C[C@H](OC(=O)[C@@H](N)C(C)C)[C@H](OC(=O)[C@@H](C)C(C)C)C1.COc1cc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)ccc1OCC1(O)CC(C)(F)C1.
What is the InChIKey of [(3R,4S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate;[1-[[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate;6-(5-chloropyrimidin-2-yl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloropyrimidin-2-yl)-3-[4-[(3-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[1-[[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate?
The InChIKey is BUTJZRGXYONSAK-HCKPLLAZSA-N. The full InChI is InChI=1S/C34H40ClN5O6.C27H24ClF2N3O5.C25H22ClF2N5O5.C23H21ClFN5O4.C22H22ClN5O6S/c1-19(2)21(5)33(42)45-29-16-38(17-30(29)46-34(43)31(36)20(3)4)26-12-11-25(14-28(26)44-6)39-18-37-40-15-23(13-27(40)32(39)41)22-7-9-24(35)10-8-22;1-3-24(34)38-26(13-27(29,30)14-26)15-37-22-9-8-20(11-23(22)36-2)32-16-31-33-12-18(10-21(33)25(32)35)17-4-6-19(28)7-5-17;1-3-21(34)38-24(11-25(27,28)12-24)13-37-19-5-4-17(7-20(19)36-2)32-14-31-33-10-15(6-18(33)23(32)35)22-29-8-16(26)9-30-22;1-22(25)10-23(32,11-22)12-34-18-4-3-16(6-19(18)33-2)29-13-28-30-9-14(5-17(30)21(29)31)20-26-7-15(24)8-27-20;1-3-35(31,32)12-17(29)11-34-19-5-4-16(7-20(19)33-2)27-13-26-28-10-14(6-18(28)22(27)30)21-24-8-15(23)9-25-21/h7-15,18-21,29-31H,16-17,36H2,1-6H3;4-12,16H,3,13-15H2,1-2H3;4-10,14H,3,11-13H2,1-2H3;3-9,13,32H,10-12H2,1-2H3;4-10,13,17,29H,3,11-12H2,1-2H3/t21-,29+,30-,31-;;;;17-/m0...0/s1.
What are the key properties of [(3R,4S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate;[1-[[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate;6-(5-chloropyrimidin-2-yl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloropyrimidin-2-yl)-3-[4-[(3-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[1-[[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate?
[(3R,4S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate;[1-[[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate;6-(5-chloropyrimidin-2-yl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloropyrimidin-2-yl)-3-[4-[(3-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[1-[[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate has a molecular weight of 2745.93 g/mol, XLogP of 19.17, 41 rotatable bonds, 3 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate;[1-[[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate;6-(5-chloropyrimidin-2-yl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloropyrimidin-2-yl)-3-[4-[(3-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[1-[[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate is sourced from PubChem (CID 157468573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).