tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methane;bis(5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine);2,2,2-trifluoroethyl trifluoromethanesulfonate;trifluoromethanesulfonate

C172H240Cl4F21N27O25S2Si2 — CID 160888891

IUPACtert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methane;bis(5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine);2,2,2-trifluoroethyl trifluoromethanesulfonate;trifluoromethanesulfonate
SMILESC.C.CC(C)(C)OC(=O)N1CC2=C(CN(CC(F)(F)F)CC2)C1.CC(C)(C)OC(=O)N1Cc2cc[n+](CC(F)(F)F)cc2C1.CC(C)(C)OC(=O)N1Cc2ccncc2C1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4=C(CN(CC)CC4)C3)n2)c1.CCN1CCC2=C(C1)CN(c1nc(-c3cc(OC[C@@H](CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)ccc3Cl)nc(-c3c(C)noc3C)c1C)C2.Cc1noc(C)c1-c1nc(-c2cc(OC[C@@H](CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)ccc2Cl)nc(Cl)c1C.FC(F)(F)CN1CCC2=C(CNC2)C1.FC(F)(F)CN1CCC2=C(CNC2)C1.O=S(=O)(OCC(F)(F)F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1cc2c(cn1)CNC2
InChIInChI=1S/C40H59ClN6O5Si.C31H44Cl2N4O5Si.C30H38ClN5O3.C14H21F3N2O2.C14H18F3N2O2.C12H16N2O2.2C9H13F3N2.C7H8N2.C3H2F6O3S.CHF3O3S.2CH4/c1-14-46-18-17-28-21-47(22-29(28)20-46)37-25(2)35(34-26(3)44-51-27(34)4)42-36(43-37)32-19-30(15-16-33(32)41)49-24-31(52-53(12,13)40(8,9)10)23-45(11)38(48)50-39(5,6)7;1-18-26(25-19(2)36-41-20(25)3)34-28(35-27(18)33)23-15-21(13-14-24(23)32)39-17-22(42-43(11,12)31(7,8)9)16-37(10)29(38)40-30(4,5)6;1-6-8-23(37)17-38-24-9-10-26(31)25(13-24)29-32-28(27-19(4)34-39-20(27)5)18(3)30(33-29)36-15-21-11-12-35(7-2)14-22(21)16-36;2*1-13(2,3)21-12(20)19-7-10-4-5-18(6-11(10)8-19)9-14(15,16)17;1-12(2,3)16-11(15)14-7-9-4-5-13-6-10(9)8-14;2*10-9(11,12)6-14-2-1-7-3-13-4-8(7)5-14;1-2-8-4-7-5-9-3-6(1)7;4-2(5,6)1-12-13(10,11)3(7,8)9;2-1(3,4)8(5,6)7;;/h15-16,19,31H,14,17-18,20-24H2,1-13H3;13-15,22H,16-17H2,1-12H3;9-10,13,23,37H,6-8,11-12,14-17H2,1-5H3;4-9H2,1-3H3;4-6H,7-9H2,1-3H3;4-6H,7-8H2,1-3H3;2*13H,1-6H2;1-2,4,9H,3,5H2;1H2;(H,5,6,7);2*1H4/q;;;;+1;;;;;;;;/p-1/t31-;22-;23-;;;;;;;;;;/m111........../s1
InChIKeySNZPJWWGZSMMKP-IFIJUASXSA-M
MW3747.05 g/mol
LogP36.93
Rot. Bonds35

About tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methane;bis(5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine);2,2,2-trifluoroethyl trifluoromethanesulfonate;trifluoromethanesulfonate

tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methane;bis(5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine);2,2,2-trifluoroethyl trifluoromethanesulfonate;trifluoromethanesulfonate (PubChem CID 160888891) has the molecular formula C172H240Cl4F21N27O25S2Si2 and a molecular weight of 3747.05 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methane;bis(5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine);2,2,2-trifluoroethyl trifluoromethanesulfonate;trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methane;bis(5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine);2,2,2-trifluoroethyl trifluoromethanesulfonate;trifluoromethanesulfonate
PubChem CID160888891
Molecular FormulaC172H240Cl4F21N27O25S2Si2
Molecular Weight3747.05 g/mol
Exact Mass3742.57
IUPAC Nametert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methane;bis(5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine);2,2,2-trifluoroethyl trifluoromethanesulfonate;trifluoromethanesulfonate
SMILESC.C.CC(C)(C)OC(=O)N1CC2=C(CN(CC(F)(F)F)CC2)C1.CC(C)(C)OC(=O)N1Cc2cc[n+](CC(F)(F)F)cc2C1.CC(C)(C)OC(=O)N1Cc2ccncc2C1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4=C(CN(CC)CC4)C3)n2)c1.CCN1CCC2=C(C1)CN(c1nc(-c3cc(OC[C@@H](CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)ccc3Cl)nc(-c3c(C)noc3C)c1C)C2.Cc1noc(C)c1-c1nc(-c2cc(OC[C@@H](CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)ccc2Cl)nc(Cl)c1C.FC(F)(F)CN1CCC2=C(CNC2)C1.FC(F)(F)CN1CCC2=C(CNC2)C1.O=S(=O)(OCC(F)(F)F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1cc2c(cn1)CNC2
InChIInChI=1S/C40H59ClN6O5Si.C31H44Cl2N4O5Si.C30H38ClN5O3.C14H21F3N2O2.C14H18F3N2O2.C12H16N2O2.2C9H13F3N2.C7H8N2.C3H2F6O3S.CHF3O3S.2CH4/c1-14-46-18-17-28-21-47(22-29(28)20-46)37-25(2)35(34-26(3)44-51-27(34)4)42-36(43-37)32-19-30(15-16-33(32)41)49-24-31(52-53(12,13)40(8,9)10)23-45(11)38(48)50-39(5,6)7;1-18-26(25-19(2)36-41-20(25)3)34-28(35-27(18)33)23-15-21(13-14-24(23)32)39-17-22(42-43(11,12)31(7,8)9)16-37(10)29(38)40-30(4,5)6;1-6-8-23(37)17-38-24-9-10-26(31)25(13-24)29-32-28(27-19(4)34-39-20(27)5)18(3)30(33-29)36-15-21-11-12-35(7-2)14-22(21)16-36;2*1-13(2,3)21-12(20)19-7-10-4-5-18(6-11(10)8-19)9-14(15,16)17;1-12(2,3)16-11(15)14-7-9-4-5-13-6-10(9)8-14;2*10-9(11,12)6-14-2-1-7-3-13-4-8(7)5-14;1-2-8-4-7-5-9-3-6(1)7;4-2(5,6)1-12-13(10,11)3(7,8)9;2-1(3,4)8(5,6)7;;/h15-16,19,31H,14,17-18,20-24H2,1-13H3;13-15,22H,16-17H2,1-12H3;9-10,13,23,37H,6-8,11-12,14-17H2,1-5H3;4-9H2,1-3H3;4-6H,7-9H2,1-3H3;4-6H,7-8H2,1-3H3;2*13H,1-6H2;1-2,4,9H,3,5H2;1H2;(H,5,6,7);2*1H4/q;;;;+1;;;;;;;;/p-1/t31-;22-;23-;;;;;;;;;;/m111........../s1
InChIKeySNZPJWWGZSMMKP-IFIJUASXSA-M
XLogP36.93
TPSA558.51 Ų
H-Bond Donors4
H-Bond Acceptors46
Rotatable Bonds35
Heavy Atoms253
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003747.05
LogP ≤ 536.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1046

Analyze tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methane;bis(5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine);2,2,2-trifluoroethyl trifluoromethanesulfonate;trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methane;bis(5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine);2,2,2-trifluoroethyl trifluoromethanesulfonate;trifluoromethanesulfonate?
The IUPAC name of tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methane;bis(5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine);2,2,2-trifluoroethyl trifluoromethanesulfonate;trifluoromethanesulfonate (CID 160888891) is tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methane;bis(5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine);2,2,2-trifluoroethyl trifluoromethanesulfonate;trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methane;bis(5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine);2,2,2-trifluoroethyl trifluoromethanesulfonate;trifluoromethanesulfonate?
The canonical SMILES for tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methane;bis(5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine);2,2,2-trifluoroethyl trifluoromethanesulfonate;trifluoromethanesulfonate is C.C.CC(C)(C)OC(=O)N1CC2=C(CN(CC(F)(F)F)CC2)C1.CC(C)(C)OC(=O)N1Cc2cc[n+](CC(F)(F)F)cc2C1.CC(C)(C)OC(=O)N1Cc2ccncc2C1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4=C(CN(CC)CC4)C3)n2)c1.CCN1CCC2=C(C1)CN(c1nc(-c3cc(OC[C@@H](CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)ccc3Cl)nc(-c3c(C)noc3C)c1C)C2.Cc1noc(C)c1-c1nc(-c2cc(OC[C@@H](CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)ccc2Cl)nc(Cl)c1C.FC(F)(F)CN1CCC2=C(CNC2)C1.FC(F)(F)CN1CCC2=C(CNC2)C1.O=S(=O)(OCC(F)(F)F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1cc2c(cn1)CNC2.
What is the InChIKey of tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methane;bis(5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine);2,2,2-trifluoroethyl trifluoromethanesulfonate;trifluoromethanesulfonate?
The InChIKey is SNZPJWWGZSMMKP-IFIJUASXSA-M. The full InChI is InChI=1S/C40H59ClN6O5Si.C31H44Cl2N4O5Si.C30H38ClN5O3.C14H21F3N2O2.C14H18F3N2O2.C12H16N2O2.2C9H13F3N2.C7H8N2.C3H2F6O3S.CHF3O3S.2CH4/c1-14-46-18-17-28-21-47(22-29(28)20-46)37-25(2)35(34-26(3)44-51-27(34)4)42-36(43-37)32-19-30(15-16-33(32)41)49-24-31(52-53(12,13)40(8,9)10)23-45(11)38(48)50-39(5,6)7;1-18-26(25-19(2)36-41-20(25)3)34-28(35-27(18)33)23-15-21(13-14-24(23)32)39-17-22(42-43(11,12)31(7,8)9)16-37(10)29(38)40-30(4,5)6;1-6-8-23(37)17-38-24-9-10-26(31)25(13-24)29-32-28(27-19(4)34-39-20(27)5)18(3)30(33-29)36-15-21-11-12-35(7-2)14-22(21)16-36;2*1-13(2,3)21-12(20)19-7-10-4-5-18(6-11(10)8-19)9-14(15,16)17;1-12(2,3)16-11(15)14-7-9-4-5-13-6-10(9)8-14;2*10-9(11,12)6-14-2-1-7-3-13-4-8(7)5-14;1-2-8-4-7-5-9-3-6(1)7;4-2(5,6)1-12-13(10,11)3(7,8)9;2-1(3,4)8(5,6)7;;/h15-16,19,31H,14,17-18,20-24H2,1-13H3;13-15,22H,16-17H2,1-12H3;9-10,13,23,37H,6-8,11-12,14-17H2,1-5H3;4-9H2,1-3H3;4-6H,7-9H2,1-3H3;4-6H,7-8H2,1-3H3;2*13H,1-6H2;1-2,4,9H,3,5H2;1H2;(H,5,6,7);2*1H4/q;;;;+1;;;;;;;;/p-1/t31-;22-;23-;;;;;;;;;;/m111........../s1.
What are the key properties of tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methane;bis(5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine);2,2,2-trifluoroethyl trifluoromethanesulfonate;trifluoromethanesulfonate?
tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methane;bis(5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine);2,2,2-trifluoroethyl trifluoromethanesulfonate;trifluoromethanesulfonate has a molecular weight of 3747.05 g/mol, XLogP of 36.93, 35 rotatable bonds, 4 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate;tert-butyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-carboxylate;tert-butyl 5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-ethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methane;bis(5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine);2,2,2-trifluoroethyl trifluoromethanesulfonate;trifluoromethanesulfonate is sourced from PubChem (CID 160888891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).