19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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-octaen-9-one;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-methoxy-2-methylpyrazol-3-yl)methyl]-N-methylcarbamate;2-deuteriooxolane;fluoromethane;methane;bis(methanediol);methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride

C130H170Br2ClF6N25O30 — CID 158913851

IUPAC19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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-octaen-9-one;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-methoxy-2-methylpyrazol-3-yl)methyl]-N-methylcarbamate;2-deuteriooxolane;fluoromethane;methane;bis(methanediol);methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride
SMILESC.CF.CNCc1c(-c2cnc(N)c(OC(C)c3ccc(F)cc3C(=O)O)c2)c(OC)nn1C.COC(=O)c1cc(F)ccc1C(C)Oc1cc(-c2c(OC)nn(C)c2CN(C)C(=O)OC(C)(C)C)cnc1N.COC(=O)c1ccc(F)cc1C(C)Oc1cc(Br)cnc1N.COc1nn(C)c(CN(C)C(=O)OC(C)(C)C)c1-c1cnc(N)c(OC(C)c2ccc(F)cc2C(=O)O)c1.COc1nn(C)c(CN(C)C(=O)OC(C)(C)C)c1Br.COc1nn(C)c2c1-c1cnc(N)c(c1)OC(C)c1cc(F)ccc1C(=O)N(C)C2.Cl.OCO.OCO.[2H]C1CCCO1
InChIInChI=1S/C27H34FN5O6.C26H32FN5O6.C21H24FN5O4.C21H22FN5O3.C15H14BrFN2O3.C12H20BrN3O3.C4H8O.CH3F.2CH4O2.CH4.ClH/c1-15(18-10-9-17(28)12-19(18)25(34)37-8)38-21-11-16(13-30-23(21)29)22-20(33(6)31-24(22)36-7)14-32(5)26(35)39-27(2,3)4;1-14(17-9-8-16(27)11-18(17)24(33)34)37-20-10-15(12-29-22(20)28)21-19(32(6)30-23(21)36-7)13-31(5)25(35)38-26(2,3)4;1-11(14-6-5-13(22)8-15(14)21(28)29)31-17-7-12(9-25-19(17)23)18-16(10-24-2)27(3)26-20(18)30-4;1-11-15-8-13(22)5-6-14(15)21(28)26(2)10-16-18(20(29-4)25-27(16)3)12-7-17(30-11)19(23)24-9-12;1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2;1-12(2,3)19-11(17)15(4)7-8-9(13)10(18-6)14-16(8)5;1-2-4-5-3-1;1-2;2*2-1-3;;/h9-13,15H,14H2,1-8H3,(H2,29,30);8-12,14H,13H2,1-7H3,(H2,28,29)(H,33,34);5-9,11,24H,10H2,1-4H3,(H2,23,25)(H,28,29);5-9,11H,10H2,1-4H3,(H2,23,24);3-8H,1-2H3,(H2,18,19);7H2,1-6H3;1-4H2;1H3;2*2-3H,1H2;1H4;1H/i;;;;;;3D;;;;;
InChIKeyJXWJWKNZMFSOSG-HHCQFSKUSA-N
MW2873.19 g/mol
LogP20.98
Rot. Bonds32

About 19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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-octaen-9-one;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-methoxy-2-methylpyrazol-3-yl)methyl]-N-methylcarbamate;2-deuteriooxolane;fluoromethane;methane;bis(methanediol);methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride

19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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-octaen-9-one;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-methoxy-2-methylpyrazol-3-yl)methyl]-N-methylcarbamate;2-deuteriooxolane;fluoromethane;methane;bis(methanediol);methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride (PubChem CID 158913851) has the molecular formula C130H170Br2ClF6N25O30 and a molecular weight of 2873.19 g/mol. Its IUPAC name is 19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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-octaen-9-one;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-methoxy-2-methylpyrazol-3-yl)methyl]-N-methylcarbamate;2-deuteriooxolane;fluoromethane;methane;bis(methanediol);methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Name19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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-octaen-9-one;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-methoxy-2-methylpyrazol-3-yl)methyl]-N-methylcarbamate;2-deuteriooxolane;fluoromethane;methane;bis(methanediol);methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride
PubChem CID158913851
Molecular FormulaC130H170Br2ClF6N25O30
Molecular Weight2873.19 g/mol
Exact Mass2869.06
IUPAC Name19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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-octaen-9-one;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-methoxy-2-methylpyrazol-3-yl)methyl]-N-methylcarbamate;2-deuteriooxolane;fluoromethane;methane;bis(methanediol);methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride
SMILESC.CF.CNCc1c(-c2cnc(N)c(OC(C)c3ccc(F)cc3C(=O)O)c2)c(OC)nn1C.COC(=O)c1cc(F)ccc1C(C)Oc1cc(-c2c(OC)nn(C)c2CN(C)C(=O)OC(C)(C)C)cnc1N.COC(=O)c1ccc(F)cc1C(C)Oc1cc(Br)cnc1N.COc1nn(C)c(CN(C)C(=O)OC(C)(C)C)c1-c1cnc(N)c(OC(C)c2ccc(F)cc2C(=O)O)c1.COc1nn(C)c(CN(C)C(=O)OC(C)(C)C)c1Br.COc1nn(C)c2c1-c1cnc(N)c(c1)OC(C)c1cc(F)ccc1C(=O)N(C)C2.Cl.OCO.OCO.[2H]C1CCCO1
InChIInChI=1S/C27H34FN5O6.C26H32FN5O6.C21H24FN5O4.C21H22FN5O3.C15H14BrFN2O3.C12H20BrN3O3.C4H8O.CH3F.2CH4O2.CH4.ClH/c1-15(18-10-9-17(28)12-19(18)25(34)37-8)38-21-11-16(13-30-23(21)29)22-20(33(6)31-24(22)36-7)14-32(5)26(35)39-27(2,3)4;1-14(17-9-8-16(27)11-18(17)24(33)34)37-20-10-15(12-29-22(20)28)21-19(32(6)30-23(21)36-7)13-31(5)25(35)38-26(2,3)4;1-11(14-6-5-13(22)8-15(14)21(28)29)31-17-7-12(9-25-19(17)23)18-16(10-24-2)27(3)26-20(18)30-4;1-11-15-8-13(22)5-6-14(15)21(28)26(2)10-16-18(20(29-4)25-27(16)3)12-7-17(30-11)19(23)24-9-12;1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2;1-12(2,3)19-11(17)15(4)7-8-9(13)10(18-6)14-16(8)5;1-2-4-5-3-1;1-2;2*2-1-3;;/h9-13,15H,14H2,1-8H3,(H2,29,30);8-12,14H,13H2,1-7H3,(H2,28,29)(H,33,34);5-9,11,24H,10H2,1-4H3,(H2,23,25)(H,28,29);5-9,11H,10H2,1-4H3,(H2,23,24);3-8H,1-2H3,(H2,18,19);7H2,1-6H3;1-4H2;1H3;2*2-3H,1H2;1H4;1H/i;;;;;;3D;;;;;
InChIKeyJXWJWKNZMFSOSG-HHCQFSKUSA-N
XLogP20.98
TPSA714.26 Ų
H-Bond Donors12
H-Bond Acceptors49
Rotatable Bonds32
Heavy Atoms194
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002873.19
LogP ≤ 520.98
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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-octaen-9-one;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-methoxy-2-methylpyrazol-3-yl)methyl]-N-methylcarbamate;2-deuteriooxolane;fluoromethane;methane;bis(methanediol);methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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-octaen-9-one;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-methoxy-2-methylpyrazol-3-yl)methyl]-N-methylcarbamate;2-deuteriooxolane;fluoromethane;methane;bis(methanediol);methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride?
The IUPAC name of 19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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-octaen-9-one;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-methoxy-2-methylpyrazol-3-yl)methyl]-N-methylcarbamate;2-deuteriooxolane;fluoromethane;methane;bis(methanediol);methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride (CID 158913851) is 19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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-octaen-9-one;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-methoxy-2-methylpyrazol-3-yl)methyl]-N-methylcarbamate;2-deuteriooxolane;fluoromethane;methane;bis(methanediol);methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride.
What is the SMILES notation for 19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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-octaen-9-one;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-methoxy-2-methylpyrazol-3-yl)methyl]-N-methylcarbamate;2-deuteriooxolane;fluoromethane;methane;bis(methanediol);methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride?
The canonical SMILES for 19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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-octaen-9-one;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-methoxy-2-methylpyrazol-3-yl)methyl]-N-methylcarbamate;2-deuteriooxolane;fluoromethane;methane;bis(methanediol);methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride is C.CF.CNCc1c(-c2cnc(N)c(OC(C)c3ccc(F)cc3C(=O)O)c2)c(OC)nn1C.COC(=O)c1cc(F)ccc1C(C)Oc1cc(-c2c(OC)nn(C)c2CN(C)C(=O)OC(C)(C)C)cnc1N.COC(=O)c1ccc(F)cc1C(C)Oc1cc(Br)cnc1N.COc1nn(C)c(CN(C)C(=O)OC(C)(C)C)c1-c1cnc(N)c(OC(C)c2ccc(F)cc2C(=O)O)c1.COc1nn(C)c(CN(C)C(=O)OC(C)(C)C)c1Br.COc1nn(C)c2c1-c1cnc(N)c(c1)OC(C)c1cc(F)ccc1C(=O)N(C)C2.Cl.OCO.OCO.[2H]C1CCCO1.
What is the InChIKey of 19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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-octaen-9-one;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-methoxy-2-methylpyrazol-3-yl)methyl]-N-methylcarbamate;2-deuteriooxolane;fluoromethane;methane;bis(methanediol);methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride?
The InChIKey is JXWJWKNZMFSOSG-HHCQFSKUSA-N. The full InChI is InChI=1S/C27H34FN5O6.C26H32FN5O6.C21H24FN5O4.C21H22FN5O3.C15H14BrFN2O3.C12H20BrN3O3.C4H8O.CH3F.2CH4O2.CH4.ClH/c1-15(18-10-9-17(28)12-19(18)25(34)37-8)38-21-11-16(13-30-23(21)29)22-20(33(6)31-24(22)36-7)14-32(5)26(35)39-27(2,3)4;1-14(17-9-8-16(27)11-18(17)24(33)34)37-20-10-15(12-29-22(20)28)21-19(32(6)30-23(21)36-7)13-31(5)25(35)38-26(2,3)4;1-11(14-6-5-13(22)8-15(14)21(28)29)31-17-7-12(9-25-19(17)23)18-16(10-24-2)27(3)26-20(18)30-4;1-11-15-8-13(22)5-6-14(15)21(28)26(2)10-16-18(20(29-4)25-27(16)3)12-7-17(30-11)19(23)24-9-12;1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2;1-12(2,3)19-11(17)15(4)7-8-9(13)10(18-6)14-16(8)5;1-2-4-5-3-1;1-2;2*2-1-3;;/h9-13,15H,14H2,1-8H3,(H2,29,30);8-12,14H,13H2,1-7H3,(H2,28,29)(H,33,34);5-9,11,24H,10H2,1-4H3,(H2,23,25)(H,28,29);5-9,11H,10H2,1-4H3,(H2,23,24);3-8H,1-2H3,(H2,18,19);7H2,1-6H3;1-4H2;1H3;2*2-3H,1H2;1H4;1H/i;;;;;;3D;;;;;.
What are the key properties of 19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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-octaen-9-one;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-methoxy-2-methylpyrazol-3-yl)methyl]-N-methylcarbamate;2-deuteriooxolane;fluoromethane;methane;bis(methanediol);methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride?
19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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-octaen-9-one;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-methoxy-2-methylpyrazol-3-yl)methyl]-N-methylcarbamate;2-deuteriooxolane;fluoromethane;methane;bis(methanediol);methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride has a molecular weight of 2873.19 g/mol, XLogP of 20.98, 32 rotatable bonds, 12 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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-octaen-9-one;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(4-bromo-5-methoxy-2-methylpyrazol-3-yl)methyl]-N-methylcarbamate;2-deuteriooxolane;fluoromethane;methane;bis(methanediol);methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[3-methoxy-1-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride is sourced from PubChem (CID 158913851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).