5-bromo-2-[4-(2,2-dimethoxyethyl)piperidin-1-yl]pyridine;5-bromo-2-fluoropyridine;4-(2,2-dimethoxyethyl)piperidine;[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]boronic acid;11-[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl trifluoromethanesulfonate

C145H180B3Br2F4N27O25S — CID 167703496

IUPAC5-bromo-2-[4-(2,2-dimethoxyethyl)piperidin-1-yl]pyridine;5-bromo-2-fluoropyridine;4-(2,2-dimethoxyethyl)piperidine;[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]boronic acid;11-[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl trifluoromethanesulfonate
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(CC1CCN(c2ccc(-c3ccc4c(n3)[nH]c3ccncc34)cn2)CC1)OC.COC(CC1CCN(c2ccc(B(O)O)cn2)CC1)OC.COC(CC1CCN(c2ccc(Br)cn2)CC1)OC.COC(CC1CCNCC1)OC.Fc1ccc(Br)cn1.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ccc(-c7ccc8c(n7)[nH]c7ccncc78)cn6)CC5)CC4)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCNCC4)cc3C2=O)C(=O)N1.O=S(=O)(Oc1ccc2c(n1)[nH]c1ccncc12)C(F)(F)F
InChIInChI=1S/C39H39N9O4.C24H27N5O2.C17H18N4O4.C14H23BN2O4.C14H21BrN2O2.C12H24B2O4.C11H6F3N3O3S.C9H19NO2.C5H3BrFN/c49-35-8-6-33(37(50)44-35)48-38(51)28-3-2-26(21-29(28)39(48)52)46-19-17-45(18-20-46)14-10-24-11-15-47(16-12-24)34-7-1-25(22-41-34)31-5-4-27-30-23-40-13-9-32(30)43-36(27)42-31;1-30-23(31-2)13-16-8-11-29(12-9-16)22-6-3-17(14-26-22)20-5-4-18-19-15-25-10-7-21(19)28-24(18)27-20;22-14-4-3-13(15(23)19-14)21-16(24)11-2-1-10(9-12(11)17(21)25)20-7-5-18-6-8-20;1-20-14(21-2)9-11-5-7-17(8-6-11)13-4-3-12(10-16-13)15(18)19;1-18-14(19-2)9-11-5-7-17(8-6-11)13-4-3-12(15)10-16-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-11(13,14)21(18,19)20-9-2-1-6-7-5-15-4-3-8(7)16-10(6)17-9;1-11-9(12-2)7-8-3-5-10-6-4-8;6-4-1-2-5(7)8-3-4/h1-5,7,9,13,21-24,33H,6,8,10-12,14-20H2,(H,42,43)(H,44,49,50);3-7,10,14-16,23H,8-9,11-13H2,1-2H3,(H,27,28);1-2,9,13,18H,3-8H2,(H,19,22,23);3-4,10-11,14,18-19H,5-9H2,1-2H3;3-4,10-11,14H,5-9H2,1-2H3;1-8H3;1-5H,(H,16,17);8-10H,3-7H2,1-2H3;1-3H
InChIKeyYTCZHKIATIUVQM-UHFFFAOYSA-N
MW3001.50 g/mol
LogP18.52
Rot. Bonds33

About 5-bromo-2-[4-(2,2-dimethoxyethyl)piperidin-1-yl]pyridine;5-bromo-2-fluoropyridine;4-(2,2-dimethoxyethyl)piperidine;[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]boronic acid;11-[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl trifluoromethanesulfonate

5-bromo-2-[4-(2,2-dimethoxyethyl)piperidin-1-yl]pyridine;5-bromo-2-fluoropyridine;4-(2,2-dimethoxyethyl)piperidine;[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]boronic acid;11-[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl trifluoromethanesulfonate (PubChem CID 167703496) has the molecular formula C145H180B3Br2F4N27O25S and a molecular weight of 3001.50 g/mol. Its IUPAC name is 5-bromo-2-[4-(2,2-dimethoxyethyl)piperidin-1-yl]pyridine;5-bromo-2-fluoropyridine;4-(2,2-dimethoxyethyl)piperidine;[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]boronic acid;11-[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name5-bromo-2-[4-(2,2-dimethoxyethyl)piperidin-1-yl]pyridine;5-bromo-2-fluoropyridine;4-(2,2-dimethoxyethyl)piperidine;[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]boronic acid;11-[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl trifluoromethanesulfonate
PubChem CID167703496
Molecular FormulaC145H180B3Br2F4N27O25S
Molecular Weight3001.50 g/mol
Exact Mass2998.19
IUPAC Name5-bromo-2-[4-(2,2-dimethoxyethyl)piperidin-1-yl]pyridine;5-bromo-2-fluoropyridine;4-(2,2-dimethoxyethyl)piperidine;[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]boronic acid;11-[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl trifluoromethanesulfonate
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(CC1CCN(c2ccc(-c3ccc4c(n3)[nH]c3ccncc34)cn2)CC1)OC.COC(CC1CCN(c2ccc(B(O)O)cn2)CC1)OC.COC(CC1CCN(c2ccc(Br)cn2)CC1)OC.COC(CC1CCNCC1)OC.Fc1ccc(Br)cn1.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ccc(-c7ccc8c(n7)[nH]c7ccncc78)cn6)CC5)CC4)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCNCC4)cc3C2=O)C(=O)N1.O=S(=O)(Oc1ccc2c(n1)[nH]c1ccncc12)C(F)(F)F
InChIInChI=1S/C39H39N9O4.C24H27N5O2.C17H18N4O4.C14H23BN2O4.C14H21BrN2O2.C12H24B2O4.C11H6F3N3O3S.C9H19NO2.C5H3BrFN/c49-35-8-6-33(37(50)44-35)48-38(51)28-3-2-26(21-29(28)39(48)52)46-19-17-45(18-20-46)14-10-24-11-15-47(16-12-24)34-7-1-25(22-41-34)31-5-4-27-30-23-40-13-9-32(30)43-36(27)42-31;1-30-23(31-2)13-16-8-11-29(12-9-16)22-6-3-17(14-26-22)20-5-4-18-19-15-25-10-7-21(19)28-24(18)27-20;22-14-4-3-13(15(23)19-14)21-16(24)11-2-1-10(9-12(11)17(21)25)20-7-5-18-6-8-20;1-20-14(21-2)9-11-5-7-17(8-6-11)13-4-3-12(10-16-13)15(18)19;1-18-14(19-2)9-11-5-7-17(8-6-11)13-4-3-12(15)10-16-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-11(13,14)21(18,19)20-9-2-1-6-7-5-15-4-3-8(7)16-10(6)17-9;1-11-9(12-2)7-8-3-5-10-6-4-8;6-4-1-2-5(7)8-3-4/h1-5,7,9,13,21-24,33H,6,8,10-12,14-20H2,(H,42,43)(H,44,49,50);3-7,10,14-16,23H,8-9,11-13H2,1-2H3,(H,27,28);1-2,9,13,18H,3-8H2,(H,19,22,23);3-4,10-11,14,18-19H,5-9H2,1-2H3;3-4,10-11,14H,5-9H2,1-2H3;1-8H3;1-5H,(H,16,17);8-10H,3-7H2,1-2H3;1-3H
InChIKeyYTCZHKIATIUVQM-UHFFFAOYSA-N
XLogP18.52
TPSA597.59 Ų
H-Bond Donors9
H-Bond Acceptors45
Rotatable Bonds33
Heavy Atoms207
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003001.50
LogP ≤ 518.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 5-bromo-2-[4-(2,2-dimethoxyethyl)piperidin-1-yl]pyridine;5-bromo-2-fluoropyridine;4-(2,2-dimethoxyethyl)piperidine;[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]boronic acid;11-[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(2,2-dimethoxyethyl)piperidin-1-yl]pyridine;5-bromo-2-fluoropyridine;4-(2,2-dimethoxyethyl)piperidine;[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]boronic acid;11-[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl trifluoromethanesulfonate?
The IUPAC name of 5-bromo-2-[4-(2,2-dimethoxyethyl)piperidin-1-yl]pyridine;5-bromo-2-fluoropyridine;4-(2,2-dimethoxyethyl)piperidine;[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]boronic acid;11-[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl trifluoromethanesulfonate (CID 167703496) is 5-bromo-2-[4-(2,2-dimethoxyethyl)piperidin-1-yl]pyridine;5-bromo-2-fluoropyridine;4-(2,2-dimethoxyethyl)piperidine;[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]boronic acid;11-[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl trifluoromethanesulfonate.
What is the SMILES notation for 5-bromo-2-[4-(2,2-dimethoxyethyl)piperidin-1-yl]pyridine;5-bromo-2-fluoropyridine;4-(2,2-dimethoxyethyl)piperidine;[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]boronic acid;11-[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl trifluoromethanesulfonate?
The canonical SMILES for 5-bromo-2-[4-(2,2-dimethoxyethyl)piperidin-1-yl]pyridine;5-bromo-2-fluoropyridine;4-(2,2-dimethoxyethyl)piperidine;[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]boronic acid;11-[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl trifluoromethanesulfonate is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(CC1CCN(c2ccc(-c3ccc4c(n3)[nH]c3ccncc34)cn2)CC1)OC.COC(CC1CCN(c2ccc(B(O)O)cn2)CC1)OC.COC(CC1CCN(c2ccc(Br)cn2)CC1)OC.COC(CC1CCNCC1)OC.Fc1ccc(Br)cn1.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ccc(-c7ccc8c(n7)[nH]c7ccncc78)cn6)CC5)CC4)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCNCC4)cc3C2=O)C(=O)N1.O=S(=O)(Oc1ccc2c(n1)[nH]c1ccncc12)C(F)(F)F.
What is the InChIKey of 5-bromo-2-[4-(2,2-dimethoxyethyl)piperidin-1-yl]pyridine;5-bromo-2-fluoropyridine;4-(2,2-dimethoxyethyl)piperidine;[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]boronic acid;11-[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl trifluoromethanesulfonate?
The InChIKey is YTCZHKIATIUVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N9O4.C24H27N5O2.C17H18N4O4.C14H23BN2O4.C14H21BrN2O2.C12H24B2O4.C11H6F3N3O3S.C9H19NO2.C5H3BrFN/c49-35-8-6-33(37(50)44-35)48-38(51)28-3-2-26(21-29(28)39(48)52)46-19-17-45(18-20-46)14-10-24-11-15-47(16-12-24)34-7-1-25(22-41-34)31-5-4-27-30-23-40-13-9-32(30)43-36(27)42-31;1-30-23(31-2)13-16-8-11-29(12-9-16)22-6-3-17(14-26-22)20-5-4-18-19-15-25-10-7-21(19)28-24(18)27-20;22-14-4-3-13(15(23)19-14)21-16(24)11-2-1-10(9-12(11)17(21)25)20-7-5-18-6-8-20;1-20-14(21-2)9-11-5-7-17(8-6-11)13-4-3-12(10-16-13)15(18)19;1-18-14(19-2)9-11-5-7-17(8-6-11)13-4-3-12(15)10-16-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-11(13,14)21(18,19)20-9-2-1-6-7-5-15-4-3-8(7)16-10(6)17-9;1-11-9(12-2)7-8-3-5-10-6-4-8;6-4-1-2-5(7)8-3-4/h1-5,7,9,13,21-24,33H,6,8,10-12,14-20H2,(H,42,43)(H,44,49,50);3-7,10,14-16,23H,8-9,11-13H2,1-2H3,(H,27,28);1-2,9,13,18H,3-8H2,(H,19,22,23);3-4,10-11,14,18-19H,5-9H2,1-2H3;3-4,10-11,14H,5-9H2,1-2H3;1-8H3;1-5H,(H,16,17);8-10H,3-7H2,1-2H3;1-3H.
What are the key properties of 5-bromo-2-[4-(2,2-dimethoxyethyl)piperidin-1-yl]pyridine;5-bromo-2-fluoropyridine;4-(2,2-dimethoxyethyl)piperidine;[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]boronic acid;11-[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl trifluoromethanesulfonate?
5-bromo-2-[4-(2,2-dimethoxyethyl)piperidin-1-yl]pyridine;5-bromo-2-fluoropyridine;4-(2,2-dimethoxyethyl)piperidine;[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]boronic acid;11-[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl trifluoromethanesulfonate has a molecular weight of 3001.50 g/mol, XLogP of 18.52, 33 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(2,2-dimethoxyethyl)piperidin-1-yl]pyridine;5-bromo-2-fluoropyridine;4-(2,2-dimethoxyethyl)piperidine;[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]boronic acid;11-[6-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl trifluoromethanesulfonate is sourced from PubChem (CID 167703496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).