(16R)-19-amino-3-ethyl-13-fluoro-8,16-dimethyl-17-oxa-3,4,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-9-one;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-(methylaminomethyl)pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-N-methylcarbamate;methane;bis(methanediol);methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride

C125H159Br2ClF5N25O24 — CID 158096148

IUPAC(16R)-19-amino-3-ethyl-13-fluoro-8,16-dimethyl-17-oxa-3,4,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-9-one;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-(methylaminomethyl)pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-N-methylcarbamate;methane;bis(methanediol);methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride
SMILESC.CCn1ncc(CN(C)C(=O)OC(C)(C)C)c1-c1cnc(N)c(O[C@H](C)c2ccc(F)cc2C(=O)O)c1.CCn1ncc(CN(C)C(=O)OC(C)(C)C)c1-c1cnc(N)c(O[C@H](C)c2ccc(F)cc2C(=O)OC)c1.CCn1ncc(CN(C)C(=O)OC(C)(C)C)c1Br.CCn1ncc(CNC)c1-c1cnc(N)c(O[C@H](C)c2ccc(F)cc2C(=O)O)c1.CCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2.COC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(Br)cnc1N.Cl.OCO.OCO
InChIInChI=1S/C27H34FN5O5.C26H32FN5O5.C21H24FN5O3.C21H22FN5O2.C15H14BrFN2O3.C12H20BrN3O2.2CH4O2.CH4.ClH/c1-8-33-23(18(14-31-33)15-32(6)26(35)38-27(3,4)5)17-11-22(24(29)30-13-17)37-16(2)20-10-9-19(28)12-21(20)25(34)36-7;1-7-32-22(17(13-30-32)14-31(6)25(35)37-26(3,4)5)16-10-21(23(28)29-12-16)36-15(2)19-9-8-18(27)11-20(19)24(33)34;1-4-27-19(14(9-24-3)11-26-27)13-7-18(20(23)25-10-13)30-12(2)16-6-5-15(22)8-17(16)21(28)29;1-4-27-19-13-7-18(20(23)24-9-13)29-12(2)17-8-15(22)5-6-16(17)21(28)26(3)11-14(19)10-25-27;1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2;1-6-16-10(13)9(7-14-16)8-15(5)11(17)18-12(2,3)4;2*2-1-3;;/h9-14,16H,8,15H2,1-7H3,(H2,29,30);8-13,15H,7,14H2,1-6H3,(H2,28,29)(H,33,34);5-8,10-12,24H,4,9H2,1-3H3,(H2,23,25)(H,28,29);5-10,12H,4,11H2,1-3H3,(H2,23,24);3-8H,1-2H3,(H2,18,19);7H,6,8H2,1-5H3;2*2-3H,1H2;1H4;1H/t16-;15-;2*12-;8-;;;;;/m11111...../s1
InChIKeyHKMCWOPDRAJUPK-BPBIQMSBSA-N
MW2686.05 g/mol
LogP21.97
Rot. Bonds32

About (16R)-19-amino-3-ethyl-13-fluoro-8,16-dimethyl-17-oxa-3,4,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-9-one;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-(methylaminomethyl)pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-N-methylcarbamate;methane;bis(methanediol);methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride

(16R)-19-amino-3-ethyl-13-fluoro-8,16-dimethyl-17-oxa-3,4,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-9-one;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-(methylaminomethyl)pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-N-methylcarbamate;methane;bis(methanediol);methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride (PubChem CID 158096148) has the molecular formula C125H159Br2ClF5N25O24 and a molecular weight of 2686.05 g/mol. Its IUPAC name is (16R)-19-amino-3-ethyl-13-fluoro-8,16-dimethyl-17-oxa-3,4,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-9-one;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-(methylaminomethyl)pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-N-methylcarbamate;methane;bis(methanediol);methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Name(16R)-19-amino-3-ethyl-13-fluoro-8,16-dimethyl-17-oxa-3,4,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-9-one;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-(methylaminomethyl)pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-N-methylcarbamate;methane;bis(methanediol);methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride
PubChem CID158096148
Molecular FormulaC125H159Br2ClF5N25O24
Molecular Weight2686.05 g/mol
Exact Mass2682.00
IUPAC Name(16R)-19-amino-3-ethyl-13-fluoro-8,16-dimethyl-17-oxa-3,4,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-9-one;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-(methylaminomethyl)pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-N-methylcarbamate;methane;bis(methanediol);methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride
SMILESC.CCn1ncc(CN(C)C(=O)OC(C)(C)C)c1-c1cnc(N)c(O[C@H](C)c2ccc(F)cc2C(=O)O)c1.CCn1ncc(CN(C)C(=O)OC(C)(C)C)c1-c1cnc(N)c(O[C@H](C)c2ccc(F)cc2C(=O)OC)c1.CCn1ncc(CN(C)C(=O)OC(C)(C)C)c1Br.CCn1ncc(CNC)c1-c1cnc(N)c(O[C@H](C)c2ccc(F)cc2C(=O)O)c1.CCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2.COC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(Br)cnc1N.Cl.OCO.OCO
InChIInChI=1S/C27H34FN5O5.C26H32FN5O5.C21H24FN5O3.C21H22FN5O2.C15H14BrFN2O3.C12H20BrN3O2.2CH4O2.CH4.ClH/c1-8-33-23(18(14-31-33)15-32(6)26(35)38-27(3,4)5)17-11-22(24(29)30-13-17)37-16(2)20-10-9-19(28)12-21(20)25(34)36-7;1-7-32-22(17(13-30-32)14-31(6)25(35)37-26(3,4)5)16-10-21(23(28)29-12-16)36-15(2)19-9-8-18(27)11-20(19)24(33)34;1-4-27-19(14(9-24-3)11-26-27)13-7-18(20(23)25-10-13)30-12(2)16-6-5-15(22)8-17(16)21(28)29;1-4-27-19-13-7-18(20(23)24-9-13)29-12(2)17-8-15(22)5-6-16(17)21(28)26(3)11-14(19)10-25-27;1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2;1-6-16-10(13)9(7-14-16)8-15(5)11(17)18-12(2,3)4;2*2-1-3;;/h9-14,16H,8,15H2,1-7H3,(H2,29,30);8-13,15H,7,14H2,1-6H3,(H2,28,29)(H,33,34);5-8,10-12,24H,4,9H2,1-3H3,(H2,23,25)(H,28,29);5-10,12H,4,11H2,1-3H3,(H2,23,24);3-8H,1-2H3,(H2,18,19);7H,6,8H2,1-5H3;2*2-3H,1H2;1H4;1H/t16-;15-;2*12-;8-;;;;;/m11111...../s1
InChIKeyHKMCWOPDRAJUPK-BPBIQMSBSA-N
XLogP21.97
TPSA658.88 Ų
H-Bond Donors12
H-Bond Acceptors43
Rotatable Bonds32
Heavy Atoms182
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002686.05
LogP ≤ 521.97
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1043

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 (16R)-19-amino-3-ethyl-13-fluoro-8,16-dimethyl-17-oxa-3,4,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-9-one;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-(methylaminomethyl)pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-N-methylcarbamate;methane;bis(methanediol);methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-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 (16R)-19-amino-3-ethyl-13-fluoro-8,16-dimethyl-17-oxa-3,4,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-9-one;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-(methylaminomethyl)pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-N-methylcarbamate;methane;bis(methanediol);methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride?
The IUPAC name of (16R)-19-amino-3-ethyl-13-fluoro-8,16-dimethyl-17-oxa-3,4,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-9-one;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-(methylaminomethyl)pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-N-methylcarbamate;methane;bis(methanediol);methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride (CID 158096148) is (16R)-19-amino-3-ethyl-13-fluoro-8,16-dimethyl-17-oxa-3,4,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-9-one;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-(methylaminomethyl)pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-N-methylcarbamate;methane;bis(methanediol);methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride.
What is the SMILES notation for (16R)-19-amino-3-ethyl-13-fluoro-8,16-dimethyl-17-oxa-3,4,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-9-one;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-(methylaminomethyl)pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-N-methylcarbamate;methane;bis(methanediol);methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride?
The canonical SMILES for (16R)-19-amino-3-ethyl-13-fluoro-8,16-dimethyl-17-oxa-3,4,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-9-one;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-(methylaminomethyl)pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-N-methylcarbamate;methane;bis(methanediol);methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride is C.CCn1ncc(CN(C)C(=O)OC(C)(C)C)c1-c1cnc(N)c(O[C@H](C)c2ccc(F)cc2C(=O)O)c1.CCn1ncc(CN(C)C(=O)OC(C)(C)C)c1-c1cnc(N)c(O[C@H](C)c2ccc(F)cc2C(=O)OC)c1.CCn1ncc(CN(C)C(=O)OC(C)(C)C)c1Br.CCn1ncc(CNC)c1-c1cnc(N)c(O[C@H](C)c2ccc(F)cc2C(=O)O)c1.CCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2.COC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(Br)cnc1N.Cl.OCO.OCO.
What is the InChIKey of (16R)-19-amino-3-ethyl-13-fluoro-8,16-dimethyl-17-oxa-3,4,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-9-one;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-(methylaminomethyl)pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-N-methylcarbamate;methane;bis(methanediol);methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride?
The InChIKey is HKMCWOPDRAJUPK-BPBIQMSBSA-N. The full InChI is InChI=1S/C27H34FN5O5.C26H32FN5O5.C21H24FN5O3.C21H22FN5O2.C15H14BrFN2O3.C12H20BrN3O2.2CH4O2.CH4.ClH/c1-8-33-23(18(14-31-33)15-32(6)26(35)38-27(3,4)5)17-11-22(24(29)30-13-17)37-16(2)20-10-9-19(28)12-21(20)25(34)36-7;1-7-32-22(17(13-30-32)14-31(6)25(35)37-26(3,4)5)16-10-21(23(28)29-12-16)36-15(2)19-9-8-18(27)11-20(19)24(33)34;1-4-27-19(14(9-24-3)11-26-27)13-7-18(20(23)25-10-13)30-12(2)16-6-5-15(22)8-17(16)21(28)29;1-4-27-19-13-7-18(20(23)24-9-13)29-12(2)17-8-15(22)5-6-16(17)21(28)26(3)11-14(19)10-25-27;1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2;1-6-16-10(13)9(7-14-16)8-15(5)11(17)18-12(2,3)4;2*2-1-3;;/h9-14,16H,8,15H2,1-7H3,(H2,29,30);8-13,15H,7,14H2,1-6H3,(H2,28,29)(H,33,34);5-8,10-12,24H,4,9H2,1-3H3,(H2,23,25)(H,28,29);5-10,12H,4,11H2,1-3H3,(H2,23,24);3-8H,1-2H3,(H2,18,19);7H,6,8H2,1-5H3;2*2-3H,1H2;1H4;1H/t16-;15-;2*12-;8-;;;;;/m11111...../s1.
What are the key properties of (16R)-19-amino-3-ethyl-13-fluoro-8,16-dimethyl-17-oxa-3,4,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-9-one;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-(methylaminomethyl)pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-N-methylcarbamate;methane;bis(methanediol);methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride?
(16R)-19-amino-3-ethyl-13-fluoro-8,16-dimethyl-17-oxa-3,4,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-9-one;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-(methylaminomethyl)pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-N-methylcarbamate;methane;bis(methanediol);methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride has a molecular weight of 2686.05 g/mol, XLogP of 21.97, 32 rotatable bonds, 12 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-3-ethyl-13-fluoro-8,16-dimethyl-17-oxa-3,4,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,10(15),11,13,18,20-octaen-9-one;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-(methylaminomethyl)pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;tert-butyl N-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-N-methylcarbamate;methane;bis(methanediol);methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-[1-ethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-5-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydrochloride is sourced from PubChem (CID 158096148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).