About tert-butyl N-[3-[[(2R)-1-[(5-amino-2,3-difluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[(11R)-5,6-difluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl]-N-methylcarbamate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(11R)-5,6-difluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;2,2,2-trifluoroacetic acid
tert-butyl N-[3-[[(2R)-1-[(5-amino-2,3-difluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[(11R)-5,6-difluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl]-N-methylcarbamate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(11R)-5,6-difluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;2,2,2-trifluoroacetic acid (PubChem CID 164977667) has the molecular formula C106H120Cl3F11N28O26
and a molecular weight of 2517.63 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2R)-1-[(5-amino-2,3-difluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[(11R)-5,6-difluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl]-N-methylcarbamate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(11R)-5,6-difluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;2,2,2-trifluoroacetic acid.
Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[3-[[(2R)-1-[(5-amino-2,3-difluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[(11R)-5,6-difluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl]-N-methylcarbamate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(11R)-5,6-difluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[3-[[(2R)-1-[(5-amino-2,3-difluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[(11R)-5,6-difluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl]-N-methylcarbamate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(11R)-5,6-difluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;2,2,2-trifluoroacetic acid (CID 164977667) is tert-butyl N-[3-[[(2R)-1-[(5-amino-2,3-difluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[(11R)-5,6-difluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl]-N-methylcarbamate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(11R)-5,6-difluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-[3-[[(2R)-1-[(5-amino-2,3-difluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[(11R)-5,6-difluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl]-N-methylcarbamate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(11R)-5,6-difluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[3-[[(2R)-1-[(5-amino-2,3-difluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[(11R)-5,6-difluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl]-N-methylcarbamate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(11R)-5,6-difluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;2,2,2-trifluoroacetic acid is CN(C(=O)OC(C)(C)C)c1cc(Cl)nn2c(C(=O)O)cnc12.CNc1cc2nn3c(cnc13)C(=O)N[C@H](C)COCc1cc(c(OC)c(F)c1F)N2.COc1c(N)cc(COC[C@@H](C)NC(=O)c2cnc3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn23)c(F)c1F.COc1c([N+](=O)[O-])cc(COC[C@@H](C)NC(=O)c2cnc3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn23)c(F)c1F.COc1c2cc(c(F)c1F)COC[C@@H](C)NC(=O)c1cnc3c(N(C)C(=O)OC(C)(C)C)cc(nn13)N2.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[3-[[(2R)-1-[(5-amino-2,3-difluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[(11R)-5,6-difluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl]-N-methylcarbamate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(11R)-5,6-difluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;2,2,2-trifluoroacetic acid?
The InChIKey is WIFAAMWJOZVVOB-QUEUPUDHSA-N. The full InChI is InChI=1S/C24H27ClF2N6O7.C24H29ClF2N6O5.C24H28F2N6O5.C19H20F2N6O3.C13H15ClN4O4.C2HF3O2/c1-12(10-39-11-13-7-14(33(36)37)20(38-6)19(27)18(13)26)29-22(34)16-9-28-21-15(8-17(25)30-32(16)21)31(5)23(35)40-24(2,3)4;1-12(10-37-11-13-7-14(28)20(36-6)19(27)18(13)26)30-22(34)16-9-29-21-15(8-17(25)31-33(16)21)32(5)23(35)38-24(2,3)4;1-12-10-36-11-13-7-14(20(35-6)19(26)18(13)25)29-17-8-15(31(5)23(34)37-24(2,3)4)21-27-9-16(22(33)28-12)32(21)30-17;1-9-7-30-8-10-4-11(17(29-3)16(21)15(10)20)25-14-5-12(22-2)18-23-6-13(19(28)24-9)27(18)26-14;1-13(2,3)22-12(21)17(4)7-5-9(14)16-18-8(11(19)20)6-15-10(7)18;3-2(4,5)1(6)7/h7-9,12H,10-11H2,1-6H3,(H,29,34);7-9,12H,10-11,28H2,1-6H3,(H,30,34);7-9,12H,10-11H2,1-6H3,(H,28,33)(H,29,30);4-6,9,22H,7-8H2,1-3H3,(H,24,28)(H,25,26);5-6H,1-4H3,(H,19,20);(H,6,7)/t3*12-;9-;;/m1111../s1.
What are the key properties of tert-butyl N-[3-[[(2R)-1-[(5-amino-2,3-difluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[(11R)-5,6-difluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl]-N-methylcarbamate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(11R)-5,6-difluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;2,2,2-trifluoroacetic acid?
tert-butyl N-[3-[[(2R)-1-[(5-amino-2,3-difluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[(11R)-5,6-difluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl]-N-methylcarbamate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(11R)-5,6-difluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;2,2,2-trifluoroacetic acid has a molecular weight of 2517.63 g/mol, XLogP of 17.56, 23 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2R)-1-[(5-amino-2,3-difluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[(11R)-5,6-difluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl]-N-methylcarbamate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(11R)-5,6-difluoro-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 164977667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).