5-bromopyridine-2,3-diamine;tert-butyl (2S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane

C183H263B3Br4N28O27Si5+2 — CID 158455624

IUPAC5-bromopyridine-2,3-diamine;tert-butyl (2S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1c1[nH]c2cc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cnc2[n+]1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2cc(-c3ccc4cc(-c5cnc6c(c5)[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)[n+]6COCC[Si](C)(C)C)ccc4c3)cnc2n1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2cc(Br)cnc2n1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ncc(Br)cc2[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ncc(Br)cc2n1COCC[Si](C)(C)C.CC1(C)OB(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)OC1(C)C.Nc1cc(Br)cnc1N
InChIInChI=1S/C52H72N8O6Si2.C37H51BN4O5Si.C22H30B2O4.2C21H33BrN4O3Si.C15H19BrN4O2.C10H17NO4.C5H6BrN3/c1-51(2,3)65-49(61)57-21-13-15-43(57)47-55-41-29-39(31-53-45(41)59(47)33-63-23-25-67(7,8)9)37-19-17-36-28-38(20-18-35(36)27-37)40-30-42-46(54-32-40)60(34-64-24-26-68(10,11)12)48(56-42)44-16-14-22-58(44)50(62)66-52(4,5)6;1-35(2,3)45-34(43)41-17-11-12-31(41)33-40-30-22-28(23-39-32(30)42(33)24-44-18-19-48(8,9)10)26-13-14-27-21-29(16-15-25(27)20-26)38-46-36(4,5)37(6,7)47-38;1-19(2)20(3,4)26-23(25-19)17-11-9-16-14-18(12-10-15(16)13-17)24-27-21(5,6)22(7,8)28-24;1-21(2,3)29-20(27)25-9-7-8-17(25)19-24-16-12-15(22)13-23-18(16)26(19)14-28-10-11-30(4,5)6;1-21(2,3)29-20(27)25-9-7-8-16(25)19-24-18-17(12-15(22)13-23-18)26(19)14-28-10-11-30(4,5)6;1-15(2,3)22-14(21)20-6-4-5-11(20)13-18-10-7-9(16)8-17-12(10)19-13;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;6-3-1-4(7)5(8)9-2-3/h17-20,27-32,43-44H,13-16,21-26,33-34H2,1-12H3;13-16,20-23,31H,11-12,17-19,24H2,1-10H3;9-14H,1-8H3;12-13,17H,7-11,14H2,1-6H3;12-13,16H,7-11,14H2,1-6H3;7-8,11H,4-6H2,1-3H3,(H,17,18,19);7H,4-6H2,1-3H3,(H,12,13);1-2H,7H2,(H2,8,9)/p+2/t43-,44-;31-;;17-;16-;11-;7-;/m00.0000./s1
InChIKeyJOBCVABQQQLJOJ-PQPZVYFDSA-P
MW3779.77 g/mol
LogP40.07
Rot. Bonds38

About 5-bromopyridine-2,3-diamine;tert-butyl (2S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane

5-bromopyridine-2,3-diamine;tert-butyl (2S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane (PubChem CID 158455624) has the molecular formula C183H263B3Br4N28O27Si5+2 and a molecular weight of 3779.77 g/mol. Its IUPAC name is 5-bromopyridine-2,3-diamine;tert-butyl (2S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5-bromopyridine-2,3-diamine;tert-butyl (2S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
PubChem CID158455624
Molecular FormulaC183H263B3Br4N28O27Si5+2
Molecular Weight3779.77 g/mol
Exact Mass3773.59
IUPAC Name5-bromopyridine-2,3-diamine;tert-butyl (2S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1c1[nH]c2cc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cnc2[n+]1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2cc(-c3ccc4cc(-c5cnc6c(c5)[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)[n+]6COCC[Si](C)(C)C)ccc4c3)cnc2n1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2cc(Br)cnc2n1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ncc(Br)cc2[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ncc(Br)cc2n1COCC[Si](C)(C)C.CC1(C)OB(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)OC1(C)C.Nc1cc(Br)cnc1N
InChIInChI=1S/C52H72N8O6Si2.C37H51BN4O5Si.C22H30B2O4.2C21H33BrN4O3Si.C15H19BrN4O2.C10H17NO4.C5H6BrN3/c1-51(2,3)65-49(61)57-21-13-15-43(57)47-55-41-29-39(31-53-45(41)59(47)33-63-23-25-67(7,8)9)37-19-17-36-28-38(20-18-35(36)27-37)40-30-42-46(54-32-40)60(34-64-24-26-68(10,11)12)48(56-42)44-16-14-22-58(44)50(62)66-52(4,5)6;1-35(2,3)45-34(43)41-17-11-12-31(41)33-40-30-22-28(23-39-32(30)42(33)24-44-18-19-48(8,9)10)26-13-14-27-21-29(16-15-25(27)20-26)38-46-36(4,5)37(6,7)47-38;1-19(2)20(3,4)26-23(25-19)17-11-9-16-14-18(12-10-15(16)13-17)24-27-21(5,6)22(7,8)28-24;1-21(2,3)29-20(27)25-9-7-8-17(25)19-24-16-12-15(22)13-23-18(16)26(19)14-28-10-11-30(4,5)6;1-21(2,3)29-20(27)25-9-7-8-16(25)19-24-18-17(12-15(22)13-23-18)26(19)14-28-10-11-30(4,5)6;1-15(2,3)22-14(21)20-6-4-5-11(20)13-18-10-7-9(16)8-17-12(10)19-13;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;6-3-1-4(7)5(8)9-2-3/h17-20,27-32,43-44H,13-16,21-26,33-34H2,1-12H3;13-16,20-23,31H,11-12,17-19,24H2,1-10H3;9-14H,1-8H3;12-13,17H,7-11,14H2,1-6H3;12-13,16H,7-11,14H2,1-6H3;7-8,11H,4-6H2,1-3H3,(H,17,18,19);7H,4-6H2,1-3H3,(H,12,13);1-2H,7H2,(H2,8,9)/p+2/t43-,44-;31-;;17-;16-;11-;7-;/m00.0000./s1
InChIKeyJOBCVABQQQLJOJ-PQPZVYFDSA-P
XLogP40.07
TPSA609.36 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds38
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003779.77
LogP ≤ 540.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-bromopyridine-2,3-diamine;tert-butyl (2S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromopyridine-2,3-diamine;tert-butyl (2S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 5-bromopyridine-2,3-diamine;tert-butyl (2S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane (CID 158455624) is 5-bromopyridine-2,3-diamine;tert-butyl (2S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 5-bromopyridine-2,3-diamine;tert-butyl (2S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 5-bromopyridine-2,3-diamine;tert-butyl (2S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1c1[nH]c2cc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cnc2[n+]1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2cc(-c3ccc4cc(-c5cnc6c(c5)[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)[n+]6COCC[Si](C)(C)C)ccc4c3)cnc2n1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2cc(Br)cnc2n1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ncc(Br)cc2[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ncc(Br)cc2n1COCC[Si](C)(C)C.CC1(C)OB(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)OC1(C)C.Nc1cc(Br)cnc1N.
What is the InChIKey of 5-bromopyridine-2,3-diamine;tert-butyl (2S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
The InChIKey is JOBCVABQQQLJOJ-PQPZVYFDSA-P. The full InChI is InChI=1S/C52H72N8O6Si2.C37H51BN4O5Si.C22H30B2O4.2C21H33BrN4O3Si.C15H19BrN4O2.C10H17NO4.C5H6BrN3/c1-51(2,3)65-49(61)57-21-13-15-43(57)47-55-41-29-39(31-53-45(41)59(47)33-63-23-25-67(7,8)9)37-19-17-36-28-38(20-18-35(36)27-37)40-30-42-46(54-32-40)60(34-64-24-26-68(10,11)12)48(56-42)44-16-14-22-58(44)50(62)66-52(4,5)6;1-35(2,3)45-34(43)41-17-11-12-31(41)33-40-30-22-28(23-39-32(30)42(33)24-44-18-19-48(8,9)10)26-13-14-27-21-29(16-15-25(27)20-26)38-46-36(4,5)37(6,7)47-38;1-19(2)20(3,4)26-23(25-19)17-11-9-16-14-18(12-10-15(16)13-17)24-27-21(5,6)22(7,8)28-24;1-21(2,3)29-20(27)25-9-7-8-17(25)19-24-16-12-15(22)13-23-18(16)26(19)14-28-10-11-30(4,5)6;1-21(2,3)29-20(27)25-9-7-8-16(25)19-24-18-17(12-15(22)13-23-18)26(19)14-28-10-11-30(4,5)6;1-15(2,3)22-14(21)20-6-4-5-11(20)13-18-10-7-9(16)8-17-12(10)19-13;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;6-3-1-4(7)5(8)9-2-3/h17-20,27-32,43-44H,13-16,21-26,33-34H2,1-12H3;13-16,20-23,31H,11-12,17-19,24H2,1-10H3;9-14H,1-8H3;12-13,17H,7-11,14H2,1-6H3;12-13,16H,7-11,14H2,1-6H3;7-8,11H,4-6H2,1-3H3,(H,17,18,19);7H,4-6H2,1-3H3,(H,12,13);1-2H,7H2,(H2,8,9)/p+2/t43-,44-;31-;;17-;16-;11-;7-;/m00.0000./s1.
What are the key properties of 5-bromopyridine-2,3-diamine;tert-butyl (2S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
5-bromopyridine-2,3-diamine;tert-butyl (2S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane has a molecular weight of 3779.77 g/mol, XLogP of 40.07, 38 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridine-2,3-diamine;tert-butyl (2S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 158455624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).