(20R)-23-amino-17-fluoro-12,20-dimethyl-21-oxa-3,9,12,24-tetrazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),2(10),4,6,8,14(19),15,17,22,24-decaen-13-one;2-[(1R)-1-[[2-amino-5-[2-(methylaminomethyl)imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-methylcarbamate;methyl 2-[(1R)-1-[[2-amino-5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate

C110H118BBrF4N20O17 — CID 158889805

About (20R)-23-amino-17-fluoro-12,20-dimethyl-21-oxa-3,9,12,24-tetrazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),2(10),4,6,8,14(19),15,17,22,24-decaen-13-one;2-[(1R)-1-[[2-amino-5-[2-(methylaminomethyl)imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-methylcarbamate;methyl 2-[(1R)-1-[[2-amino-5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate

(20R)-23-amino-17-fluoro-12,20-dimethyl-21-oxa-3,9,12,24-tetrazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),2(10),4,6,8,14(19),15,17,22,24-decaen-13-one;2-[(1R)-1-[[2-amino-5-[2-(methylaminomethyl)imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-methylcarbamate;methyl 2-[(1R)-1-[[2-amino-5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate (PubChem CID 158889805) has the molecular formula C110H118BBrF4N20O17 and a molecular weight of 2158.98 g/mol. Its IUPAC name is (20R)-23-amino-17-fluoro-12,20-dimethyl-21-oxa-3,9,12,24-tetrazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),2(10),4,6,8,14(19),15,17,22,24-decaen-13-one;2-[(1R)-1-[[2-amino-5-[2-(methylaminomethyl)imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-methylcarbamate;methyl 2-[(1R)-1-[[2-amino-5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate.

Molecular Properties

• Compound Name: (20R)-23-amino-17-fluoro-12,20-dimethyl-21-oxa-3,9,12,24-tetrazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),2(10),4,6,8,14(19),15,17,22,24-decaen-13-one;2-[(1R)-1-[[2-amino-5-[2-(methylaminomethyl)imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-methylcarbamate;methyl 2-[(1R)-1-[[2-amino-5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate
• PubChem CID: 158889805
• Molecular Formula: C110H118BBrF4N20O17
• Molecular Weight: 2158.98 g/mol
• Exact Mass: 2156.82
• IUPAC Name: (20R)-23-amino-17-fluoro-12,20-dimethyl-21-oxa-3,9,12,24-tetrazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),2(10),4,6,8,14(19),15,17,22,24-decaen-13-one;2-[(1R)-1-[[2-amino-5-[2-(methylaminomethyl)imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-methylcarbamate;methyl 2-[(1R)-1-[[2-amino-5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate
• SMILES: CN(Cc1nc2ccccn2c1Br)C(=O)OC(C)(C)C.CNCc1nc2ccccn2c1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2C(=O)O)c1.COC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(-c2c(CN(C)C(=O)OC(C)(C)C)nc3ccccn23)cnc1N.COC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N.C[C@H]1Oc2cc(cnc2N)-c2c(nc3ccccn23)CN(C)C(=O)c2ccc(F)cc21
• InChI: InChI=1S/C29H32FN5O5.C23H22FN5O3.C23H20FN5O2.C21H26BFN2O5.C14H18BrN3O2/c1-17(21-14-19(30)10-11-20(21)27(36)38-6)39-23-13-18(15-32-26(23)31)25-22(33-24-9-7-8-12-35(24)25)16-34(5)28(37)40-29(2,3)4;1-13(17-10-15(24)6-7-16(17)23(30)31)32-19-9-14(11-27-22(19)25)21-18(12-26-2)28-20-5-3-4-8-29(20)21;1-13-17-10-15(24)6-7-16(17)23(30)28(2)12-18-21(29-8-4-3-5-20(29)27-18)14-9-19(31-13)22(25)26-11-14;1-12(16-10-14(23)7-8-15(16)19(26)27-6)28-17-9-13(11-25-18(17)24)22-29-20(2,3)21(4,5)30-22;1-14(2,3)20-13(19)17(4)9-10-12(15)18-8-6-5-7-11(18)16-10/h7-15,17H,16H2,1-6H3,(H2,31,32);3-11,13,26H,12H2,1-2H3,(H2,25,27)(H,30,31);3-11,13H,12H2,1-2H3,(H2,25,26);7-12H,1-6H3,(H2,24,25);5-8H,9H2,1-4H3/t17-;2*13-;12-;/m1111./s1
• InChIKey: JEBVQFFABLPXIE-SWLYVEJUSA-N
• XLogP: 19.42
• TPSA: 461.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2158.98
LogP ≤ 5	19.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (20R)-23-amino-17-fluoro-12,20-dimethyl-21-oxa-3,9,12,24-tetrazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),2(10),4,6,8,14(19),15,17,22,24-decaen-13-one;2-[(1R)-1-[[2-amino-5-[2-(methylaminomethyl)imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-methylcarbamate;methyl 2-[(1R)-1-[[2-amino-5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate?

The IUPAC name of (20R)-23-amino-17-fluoro-12,20-dimethyl-21-oxa-3,9,12,24-tetrazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),2(10),4,6,8,14(19),15,17,22,24-decaen-13-one;2-[(1R)-1-[[2-amino-5-[2-(methylaminomethyl)imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-methylcarbamate;methyl 2-[(1R)-1-[[2-amino-5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate (CID 158889805) is (20R)-23-amino-17-fluoro-12,20-dimethyl-21-oxa-3,9,12,24-tetrazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),2(10),4,6,8,14(19),15,17,22,24-decaen-13-one;2-[(1R)-1-[[2-amino-5-[2-(methylaminomethyl)imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-methylcarbamate;methyl 2-[(1R)-1-[[2-amino-5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate.

What is the SMILES notation for (20R)-23-amino-17-fluoro-12,20-dimethyl-21-oxa-3,9,12,24-tetrazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),2(10),4,6,8,14(19),15,17,22,24-decaen-13-one;2-[(1R)-1-[[2-amino-5-[2-(methylaminomethyl)imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-methylcarbamate;methyl 2-[(1R)-1-[[2-amino-5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate?

The canonical SMILES for (20R)-23-amino-17-fluoro-12,20-dimethyl-21-oxa-3,9,12,24-tetrazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),2(10),4,6,8,14(19),15,17,22,24-decaen-13-one;2-[(1R)-1-[[2-amino-5-[2-(methylaminomethyl)imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-methylcarbamate;methyl 2-[(1R)-1-[[2-amino-5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate is CN(Cc1nc2ccccn2c1Br)C(=O)OC(C)(C)C.CNCc1nc2ccccn2c1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2C(=O)O)c1.COC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(-c2c(CN(C)C(=O)OC(C)(C)C)nc3ccccn23)cnc1N.COC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N.C[C@H]1Oc2cc(cnc2N)-c2c(nc3ccccn23)CN(C)C(=O)c2ccc(F)cc21.

What is the InChIKey of (20R)-23-amino-17-fluoro-12,20-dimethyl-21-oxa-3,9,12,24-tetrazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),2(10),4,6,8,14(19),15,17,22,24-decaen-13-one;2-[(1R)-1-[[2-amino-5-[2-(methylaminomethyl)imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-methylcarbamate;methyl 2-[(1R)-1-[[2-amino-5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate?

The InChIKey is JEBVQFFABLPXIE-SWLYVEJUSA-N. The full InChI is InChI=1S/C29H32FN5O5.C23H22FN5O3.C23H20FN5O2.C21H26BFN2O5.C14H18BrN3O2/c1-17(21-14-19(30)10-11-20(21)27(36)38-6)39-23-13-18(15-32-26(23)31)25-22(33-24-9-7-8-12-35(24)25)16-34(5)28(37)40-29(2,3)4;1-13(17-10-15(24)6-7-16(17)23(30)31)32-19-9-14(11-27-22(19)25)21-18(12-26-2)28-20-5-3-4-8-29(20)21;1-13-17-10-15(24)6-7-16(17)23(30)28(2)12-18-21(29-8-4-3-5-20(29)27-18)14-9-19(31-13)22(25)26-11-14;1-12(16-10-14(23)7-8-15(16)19(26)27-6)28-17-9-13(11-25-18(17)24)22-29-20(2,3)21(4,5)30-22;1-14(2,3)20-13(19)17(4)9-10-12(15)18-8-6-5-7-11(18)16-10/h7-15,17H,16H2,1-6H3,(H2,31,32);3-11,13,26H,12H2,1-2H3,(H2,25,27)(H,30,31);3-11,13H,12H2,1-2H3,(H2,25,26);7-12H,1-6H3,(H2,24,25);5-8H,9H2,1-4H3/t17-;2*13-;12-;/m1111./s1.

What are the key properties of (20R)-23-amino-17-fluoro-12,20-dimethyl-21-oxa-3,9,12,24-tetrazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),2(10),4,6,8,14(19),15,17,22,24-decaen-13-one;2-[(1R)-1-[[2-amino-5-[2-(methylaminomethyl)imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-methylcarbamate;methyl 2-[(1R)-1-[[2-amino-5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate?

(20R)-23-amino-17-fluoro-12,20-dimethyl-21-oxa-3,9,12,24-tetrazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),2(10),4,6,8,14(19),15,17,22,24-decaen-13-one;2-[(1R)-1-[[2-amino-5-[2-(methylaminomethyl)imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-methylcarbamate;methyl 2-[(1R)-1-[[2-amino-5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate has a molecular weight of 2158.98 g/mol, XLogP of 19.42, 21 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (20R)-23-amino-17-fluoro-12,20-dimethyl-21-oxa-3,9,12,24-tetrazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),2(10),4,6,8,14(19),15,17,22,24-decaen-13-one;2-[(1R)-1-[[2-amino-5-[2-(methylaminomethyl)imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-methylcarbamate;methyl 2-[(1R)-1-[[2-amino-5-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate is sourced from PubChem (CID 158889805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).