About 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;(16R)-19-amino-13-fluoro-5,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-(4-amino-3-bromo-4-cyano-2-methyliminobut-3-enyl)carbamate;methane;methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate
2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;(16R)-19-amino-13-fluoro-5,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-(4-amino-3-bromo-4-cyano-2-methyliminobut-3-enyl)carbamate;methane;methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate (PubChem CID 162138420) has the molecular formula C118H129Br2F5N30O18
and a molecular weight of 2510.32 g/mol. Its IUPAC name is 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;(16R)-19-amino-13-fluoro-5,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-(4-amino-3-bromo-4-cyano-2-methyliminobut-3-enyl)carbamate;methane;methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate.
Frequently Asked Questions
What is the IUPAC name of 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;(16R)-19-amino-13-fluoro-5,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-(4-amino-3-bromo-4-cyano-2-methyliminobut-3-enyl)carbamate;methane;methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate?
The IUPAC name of 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;(16R)-19-amino-13-fluoro-5,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-(4-amino-3-bromo-4-cyano-2-methyliminobut-3-enyl)carbamate;methane;methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate (CID 162138420) is 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;(16R)-19-amino-13-fluoro-5,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-(4-amino-3-bromo-4-cyano-2-methyliminobut-3-enyl)carbamate;methane;methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate.
What is the SMILES notation for 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;(16R)-19-amino-13-fluoro-5,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-(4-amino-3-bromo-4-cyano-2-methyliminobut-3-enyl)carbamate;methane;methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate?
The canonical SMILES for 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;(16R)-19-amino-13-fluoro-5,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-(4-amino-3-bromo-4-cyano-2-methyliminobut-3-enyl)carbamate;methane;methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate is C.C/N=C(\CNC(=O)OC(C)(C)C)C(Br)=C(N)C#N.CNCc1c(-c2cnc(N)c(O[C@H](C)c3cc(F)ccc3C(=O)O)c2)c(C#N)nn1C.CNCc1c(-c2cnc(N)c(O[C@H](C)c3cc(F)ccc3C(=O)OC)c2)c(C#N)nn1C.COC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(-c2c(C#N)nn(C)c2CN(C)C(=O)OC(C)(C)C)cnc1N.COC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(Br)cnc1N.C[C@H]1Oc2cc(cnc2N)-c2c(C#N)nn(C)c2CN(C)C(=O)c2ccc(F)cc21.
What is the InChIKey of 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;(16R)-19-amino-13-fluoro-5,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-(4-amino-3-bromo-4-cyano-2-methyliminobut-3-enyl)carbamate;methane;methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate?
The InChIKey is SWDHXWIESWZBMG-OJFDZFCBSA-N. The full InChI is InChI=1S/C27H31FN6O5.C22H23FN6O3.C21H21FN6O3.C21H19FN6O2.C15H14BrFN2O3.C11H17BrN4O2.CH4/c1-15(19-11-17(28)8-9-18(19)25(35)37-7)38-22-10-16(13-31-24(22)30)23-20(12-29)32-34(6)21(23)14-33(5)26(36)39-27(2,3)4;1-12(16-8-14(23)5-6-15(16)22(30)31-4)32-19-7-13(10-27-21(19)25)20-17(9-24)28-29(3)18(20)11-26-2;1-11(15-7-13(22)4-5-14(15)21(29)30)31-18-6-12(9-26-20(18)24)19-16(8-23)27-28(3)17(19)10-25-2;1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-17-19(16(8-23)26-28(17)3)12-6-18(30-11)20(24)25-9-12;1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2;1-11(2,3)18-10(17)16-6-8(15-4)9(12)7(14)5-13;/h8-11,13,15H,14H2,1-7H3,(H2,30,31);5-8,10,12,26H,11H2,1-4H3,(H2,25,27);4-7,9,11,25H,10H2,1-3H3,(H2,24,26)(H,29,30);4-7,9,11H,10H2,1-3H3,(H2,24,25);3-8H,1-2H3,(H2,18,19);6,14H2,1-4H3,(H,16,17);1H4/b;;;;;9-7?,15-8+;/t15-;12-;2*11-;8-;;/m11111../s1.
What are the key properties of 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;(16R)-19-amino-13-fluoro-5,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-(4-amino-3-bromo-4-cyano-2-methyliminobut-3-enyl)carbamate;methane;methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate?
2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;(16R)-19-amino-13-fluoro-5,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-(4-amino-3-bromo-4-cyano-2-methyliminobut-3-enyl)carbamate;methane;methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate has a molecular weight of 2510.32 g/mol, XLogP of 18.32, 28 rotatable bonds, 10 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;(16R)-19-amino-13-fluoro-5,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-(4-amino-3-bromo-4-cyano-2-methyliminobut-3-enyl)carbamate;methane;methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[3-cyano-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate is sourced from PubChem (CID 162138420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).