19-amino-13-fluoro-16-(fluoromethyl)-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-isocyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-fluoroethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
C134H150B2Br2F10N30O24 — CID 159028976
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC19-amino-13-fluoro-16-(fluoromethyl)-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-isocyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-fluoroethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)OC(CF)c2cc(F)ccc2C1=O.COC(=O)c1ccc(F)cc1C(CF)Oc1cc(Br)cnc1N.[C-]#[N+]c1c(-c2cnc(N)c(OC(CF)c3cc(F)ccc3C(=O)O)c2)c(CN(C)C(=O)OC(C)(C)C)nn1C.[C-]#[N+]c1c(-c2cnc(N)c(OC(CF)c3cc(F)ccc3C(=O)O)c2)c(CNC)nn1C.[C-]#[N+]c1c(-c2cnc(N)c(OC(CF)c3cc(F)ccc3C(=O)OC)c2)c(CN(C)C(=O)OC(C)(C)C)nn1C.[C-]#[N+]c1c(Br)c(CN(C)C(=O)OC(C)(C)C)nn1C
InChIInChI=1S/C27H30F2N6O5.C26H28F2N6O5.C21H20F2N6O3.C21H18F2N6O2.C15H13BrF2N2O3.C12H24B2O4.C12H17BrN4O2/c1-27(2,3)40-26(37)34(5)14-19-22(24(31-4)35(6)33-19)15-10-20(23(30)32-13-15)39-21(12-28)18-11-16(29)8-9-17(18)25(36)38-7;1-26(2,3)39-25(37)33(5)13-18-21(23(30-4)34(6)32-18)14-9-19(22(29)31-12-14)38-20(11-27)17-10-15(28)7-8-16(17)24(35)36;1-25-10-15-18(20(26-2)29(3)28-15)11-6-16(19(24)27-9-11)32-17(8-22)14-7-12(23)4-5-13(14)21(30)31;1-28-10-15-19(16(8-24)29(2)27-15)11-5-17(20(25)26-9-11)31-18(7-22)14-6-12(23)3-4-13(14)21(28)30;1-22-15(21)10-3-2-9(18)5-11(10)13(6-17)23-12-4-8(16)7-20-14(12)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,3)19-11(18)16(5)7-8-9(13)10(14-4)17(6)15-8/h8-11,13,21H,12,14H2,1-3,5-7H3,(H2,30,32);7-10,12,20H,11,13H2,1-3,5-6H3,(H2,29,31)(H,35,36);4-7,9,17,25H,8,10H2,1,3H3,(H2,24,27)(H,30,31);3-6,9,18H,7,10H2,1-2H3,(H2,25,26);2-5,7,13H,6H2,1H3,(H2,19,20);1-8H3;7H2,1-3,5-6H3
InChIKeyJUQDHKFKWDMPLM-UHFFFAOYSA-N
MW2936.27 g/mol
LogP24.71
Rot. Bonds33
About 19-amino-13-fluoro-16-(fluoromethyl)-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-isocyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-fluoroethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
19-amino-13-fluoro-16-(fluoromethyl)-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-isocyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-fluoroethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159028976) has the molecular formula C134H150B2Br2F10N30O24 and a molecular weight of 2936.27 g/mol. Its IUPAC name is 19-amino-13-fluoro-16-(fluoromethyl)-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-isocyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-fluoroethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
Molecular Properties
| Compound Name | 19-amino-13-fluoro-16-(fluoromethyl)-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-isocyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-fluoroethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane |
|---|---|
| PubChem CID | 159028976 |
| Molecular Formula | C134H150B2Br2F10N30O24 |
| Molecular Weight | 2936.27 g/mol |
| Exact Mass | 2932.98 |
| IUPAC Name | 19-amino-13-fluoro-16-(fluoromethyl)-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-isocyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-fluoroethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane |
| SMILES | CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)OC(CF)c2cc(F)ccc2C1=O.COC(=O)c1ccc(F)cc1C(CF)Oc1cc(Br)cnc1N.[C-]#[N+]c1c(-c2cnc(N)c(OC(CF)c3cc(F)ccc3C(=O)O)c2)c(CN(C)C(=O)OC(C)(C)C)nn1C.[C-]#[N+]c1c(-c2cnc(N)c(OC(CF)c3cc(F)ccc3C(=O)O)c2)c(CNC)nn1C.[C-]#[N+]c1c(-c2cnc(N)c(OC(CF)c3cc(F)ccc3C(=O)OC)c2)c(CN(C)C(=O)OC(C)(C)C)nn1C.[C-]#[N+]c1c(Br)c(CN(C)C(=O)OC(C)(C)C)nn1C |
| InChI | InChI=1S/C27H30F2N6O5.C26H28F2N6O5.C21H20F2N6O3.C21H18F2N6O2.C15H13BrF2N2O3.C12H24B2O4.C12H17BrN4O2/c1-27(2,3)40-26(37)34(5)14-19-22(24(31-4)35(6)33-19)15-10-20(23(30)32-13-15)39-21(12-28)18-11-16(29)8-9-17(18)25(36)38-7;1-26(2,3)39-25(37)33(5)13-18-21(23(30-4)34(6)32-18)14-9-19(22(29)31-12-14)38-20(11-27)17-10-15(28)7-8-16(17)24(35)36;1-25-10-15-18(20(26-2)29(3)28-15)11-6-16(19(24)27-9-11)32-17(8-22)14-7-12(23)4-5-13(14)21(30)31;1-28-10-15-19(16(8-24)29(2)27-15)11-5-17(20(25)26-9-11)31-18(7-22)14-6-12(23)3-4-13(14)21(28)30;1-22-15(21)10-3-2-9(18)5-11(10)13(6-17)23-12-4-8(16)7-20-14(12)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,3)19-11(18)16(5)7-8-9(13)10(14-4)17(6)15-8/h8-11,13,21H,12,14H2,1-3,5-7H3,(H2,30,32);7-10,12,20H,11,13H2,1-3,5-6H3,(H2,29,31)(H,35,36);4-7,9,17,25H,8,10H2,1,3H3,(H2,24,27)(H,30,31);3-6,9,18H,7,10H2,1-2H3,(H2,25,26);2-5,7,13H,6H2,1H3,(H2,19,20);1-8H3;7H2,1-3,5-6H3 |
| InChIKey | JUQDHKFKWDMPLM-UHFFFAOYSA-N |
| XLogP | 24.71 |
| TPSA | 656.11 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 202 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2936.27 |
| LogP ≤ 5 | 24.71 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 44 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 19-amino-13-fluoro-16-(fluoromethyl)-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-isocyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-fluoroethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 19-amino-13-fluoro-16-(fluoromethyl)-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-isocyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-fluoroethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159028976) is 19-amino-13-fluoro-16-(fluoromethyl)-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-isocyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-fluoroethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 19-amino-13-fluoro-16-(fluoromethyl)-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-isocyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-fluoroethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 19-amino-13-fluoro-16-(fluoromethyl)-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-isocyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-fluoroethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)OC(CF)c2cc(F)ccc2C1=O.COC(=O)c1ccc(F)cc1C(CF)Oc1cc(Br)cnc1N.[C-]#[N+]c1c(-c2cnc(N)c(OC(CF)c3cc(F)ccc3C(=O)O)c2)c(CN(C)C(=O)OC(C)(C)C)nn1C.[C-]#[N+]c1c(-c2cnc(N)c(OC(CF)c3cc(F)ccc3C(=O)O)c2)c(CNC)nn1C.[C-]#[N+]c1c(-c2cnc(N)c(OC(CF)c3cc(F)ccc3C(=O)OC)c2)c(CN(C)C(=O)OC(C)(C)C)nn1C.[C-]#[N+]c1c(Br)c(CN(C)C(=O)OC(C)(C)C)nn1C.
What is the InChIKey of 19-amino-13-fluoro-16-(fluoromethyl)-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-isocyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-fluoroethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is JUQDHKFKWDMPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O5.C26H28F2N6O5.C21H20F2N6O3.C21H18F2N6O2.C15H13BrF2N2O3.C12H24B2O4.C12H17BrN4O2/c1-27(2,3)40-26(37)34(5)14-19-22(24(31-4)35(6)33-19)15-10-20(23(30)32-13-15)39-21(12-28)18-11-16(29)8-9-17(18)25(36)38-7;1-26(2,3)39-25(37)33(5)13-18-21(23(30-4)34(6)32-18)14-9-19(22(29)31-12-14)38-20(11-27)17-10-15(28)7-8-16(17)24(35)36;1-25-10-15-18(20(26-2)29(3)28-15)11-6-16(19(24)27-9-11)32-17(8-22)14-7-12(23)4-5-13(14)21(30)31;1-28-10-15-19(16(8-24)29(2)27-15)11-5-17(20(25)26-9-11)31-18(7-22)14-6-12(23)3-4-13(14)21(28)30;1-22-15(21)10-3-2-9(18)5-11(10)13(6-17)23-12-4-8(16)7-20-14(12)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,3)19-11(18)16(5)7-8-9(13)10(14-4)17(6)15-8/h8-11,13,21H,12,14H2,1-3,5-7H3,(H2,30,32);7-10,12,20H,11,13H2,1-3,5-6H3,(H2,29,31)(H,35,36);4-7,9,17,25H,8,10H2,1,3H3,(H2,24,27)(H,30,31);3-6,9,18H,7,10H2,1-2H3,(H2,25,26);2-5,7,13H,6H2,1H3,(H2,19,20);1-8H3;7H2,1-3,5-6H3.
What are the key properties of 19-amino-13-fluoro-16-(fluoromethyl)-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-isocyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-fluoroethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
19-amino-13-fluoro-16-(fluoromethyl)-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-isocyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-fluoroethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2936.27 g/mol, XLogP of 24.71, 33 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 19-amino-13-fluoro-16-(fluoromethyl)-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-isocyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-fluoroethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]-2-fluoroethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159028976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159028976 — identifiers, structure, computed properties (public domain)
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