tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxopent-2-enyl]carbamate;(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;ethyl (E)-4-bromobut-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;bis(3-(fluoromethyl)azetidine);2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodobenzene;2-[(5-iodo-2-pyridinyl)oxy]ethanamine

C238H304B3BrCl2F3I4N21O40 — CID 163879391

IUPACtert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxopent-2-enyl]carbamate;(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;ethyl (E)-4-bromobut-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;bis(3-(fluoromethyl)azetidine);2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodobenzene;2-[(5-iodo-2-pyridinyl)oxy]ethanamine
SMILESCC(=O)/C=C/CN(CCOc1ccc(I)cn1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CC(CF)C1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)O)C(=O)OC(C)(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1ccccc1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)C1=Cc2ccccc2C1.CCOC(=O)/C=C/CBr.CCOC(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC)B2OC(C)(C)C(C)(C)O2)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C.CCOC(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC)c2ccccc2)c2[nH]c3ccccc3c2Cl)cn1)C(=O)OC(C)(C)C.CCOC(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC)c2ccccc2)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C.CCOC(=O)/C=C/CN(CCOc1ccc(I)cn1)C(=O)OC(C)(C)C.FCC1CNC1.FCC1CNC1.Ic1ccccc1.NCCOc1ccc(I)cn1
InChIInChI=1S/C36H48BN3O7.C36H40ClN3O5.C36H41N3O5.C34H36ClN3O5.C25H36B2O4.C18H25IN2O5.C17H23IN2O4.C9H16FNO2.C7H9IN2O.C6H9BrO2.C6H5I.2C4H8FN/c1-10-27(37-46-35(6,7)36(8,9)47-37)32(29-23-25-15-12-13-16-28(25)39-29)26-18-19-30(38-24-26)44-22-21-40(33(42)45-34(3,4)5)20-14-17-31(41)43-11-2;1-6-27(25-14-9-8-10-15-25)32(34-33(37)28-16-11-12-17-29(28)39-34)26-19-20-30(38-24-26)44-23-22-40(35(42)45-36(3,4)5)21-13-18-31(41)43-7-2;1-6-29(26-14-9-8-10-15-26)34(31-24-27-16-11-12-17-30(27)38-31)28-19-20-32(37-25-28)43-23-22-39(35(41)44-36(3,4)5)21-13-18-33(40)42-7-2;1-5-25(23-12-7-6-8-13-23)30(32-31(35)26-14-9-10-15-27(26)37-32)24-17-18-28(36-22-24)42-21-20-38(19-11-16-29(39)40)33(41)43-34(2,3)4;1-10-20(26-28-22(2,3)23(4,5)29-26)21(27-30-24(6,7)25(8,9)31-27)19-15-17-13-11-12-14-18(17)16-19;1-5-24-16(22)7-6-10-21(17(23)26-18(2,3)4)11-12-25-15-9-8-14(19)13-20-15;1-13(21)6-5-9-20(16(22)24-17(2,3)4)10-11-23-15-8-7-14(18)12-19-15;1-9(2,3)13-8(12)11-5-7(4-10)6-11;8-6-1-2-7(10-5-6)11-4-3-9;1-2-9-6(8)4-3-5-7;7-6-4-2-1-3-5-6;2*5-1-4-2-6-3-4/h12-19,23-24,39H,10-11,20-22H2,1-9H3;8-20,24,39H,6-7,21-23H2,1-5H3;8-20,24-25,38H,6-7,21-23H2,1-5H3;6-18,22,37H,5,19-21H2,1-4H3,(H,39,40);11-15H,10,16H2,1-9H3;6-9,13H,5,10-12H2,1-4H3;5-8,12H,9-11H2,1-4H3;7H,4-6H2,1-3H3;1-2,5H,3-4,9H2;3-4H,2,5H2,1H3;1-5H;2*4,6H,1-3H2/b17-14+,32-27+;18-13+,32-27+;18-13+,34-29+;16-11+,30-25+;21-20-;7-6+;6-5+;;;4-3+;;;
InChIKeyPRTQJPMZTMVQSF-PRHLBXFMSA-N
MW4847.01 g/mol
LogP50.42
Rot. Bonds75

About tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxopent-2-enyl]carbamate;(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;ethyl (E)-4-bromobut-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;bis(3-(fluoromethyl)azetidine);2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodobenzene;2-[(5-iodo-2-pyridinyl)oxy]ethanamine

tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxopent-2-enyl]carbamate;(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;ethyl (E)-4-bromobut-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;bis(3-(fluoromethyl)azetidine);2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodobenzene;2-[(5-iodo-2-pyridinyl)oxy]ethanamine (PubChem CID 163879391) has the molecular formula C238H304B3BrCl2F3I4N21O40 and a molecular weight of 4847.01 g/mol. Its IUPAC name is tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxopent-2-enyl]carbamate;(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;ethyl (E)-4-bromobut-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;bis(3-(fluoromethyl)azetidine);2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodobenzene;2-[(5-iodo-2-pyridinyl)oxy]ethanamine.

Molecular Properties

Compound Nametert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxopent-2-enyl]carbamate;(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;ethyl (E)-4-bromobut-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;bis(3-(fluoromethyl)azetidine);2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodobenzene;2-[(5-iodo-2-pyridinyl)oxy]ethanamine
PubChem CID163879391
Molecular FormulaC238H304B3BrCl2F3I4N21O40
Molecular Weight4847.01 g/mol
Exact Mass4842.74
IUPAC Nametert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxopent-2-enyl]carbamate;(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;ethyl (E)-4-bromobut-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;bis(3-(fluoromethyl)azetidine);2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodobenzene;2-[(5-iodo-2-pyridinyl)oxy]ethanamine
SMILESCC(=O)/C=C/CN(CCOc1ccc(I)cn1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CC(CF)C1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)O)C(=O)OC(C)(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1ccccc1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)C1=Cc2ccccc2C1.CCOC(=O)/C=C/CBr.CCOC(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC)B2OC(C)(C)C(C)(C)O2)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C.CCOC(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC)c2ccccc2)c2[nH]c3ccccc3c2Cl)cn1)C(=O)OC(C)(C)C.CCOC(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC)c2ccccc2)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C.CCOC(=O)/C=C/CN(CCOc1ccc(I)cn1)C(=O)OC(C)(C)C.FCC1CNC1.FCC1CNC1.Ic1ccccc1.NCCOc1ccc(I)cn1
InChIInChI=1S/C36H48BN3O7.C36H40ClN3O5.C36H41N3O5.C34H36ClN3O5.C25H36B2O4.C18H25IN2O5.C17H23IN2O4.C9H16FNO2.C7H9IN2O.C6H9BrO2.C6H5I.2C4H8FN/c1-10-27(37-46-35(6,7)36(8,9)47-37)32(29-23-25-15-12-13-16-28(25)39-29)26-18-19-30(38-24-26)44-22-21-40(33(42)45-34(3,4)5)20-14-17-31(41)43-11-2;1-6-27(25-14-9-8-10-15-25)32(34-33(37)28-16-11-12-17-29(28)39-34)26-19-20-30(38-24-26)44-23-22-40(35(42)45-36(3,4)5)21-13-18-31(41)43-7-2;1-6-29(26-14-9-8-10-15-26)34(31-24-27-16-11-12-17-30(27)38-31)28-19-20-32(37-25-28)43-23-22-39(35(41)44-36(3,4)5)21-13-18-33(40)42-7-2;1-5-25(23-12-7-6-8-13-23)30(32-31(35)26-14-9-10-15-27(26)37-32)24-17-18-28(36-22-24)42-21-20-38(19-11-16-29(39)40)33(41)43-34(2,3)4;1-10-20(26-28-22(2,3)23(4,5)29-26)21(27-30-24(6,7)25(8,9)31-27)19-15-17-13-11-12-14-18(17)16-19;1-5-24-16(22)7-6-10-21(17(23)26-18(2,3)4)11-12-25-15-9-8-14(19)13-20-15;1-13(21)6-5-9-20(16(22)24-17(2,3)4)10-11-23-15-8-7-14(18)12-19-15;1-9(2,3)13-8(12)11-5-7(4-10)6-11;8-6-1-2-7(10-5-6)11-4-3-9;1-2-9-6(8)4-3-5-7;7-6-4-2-1-3-5-6;2*5-1-4-2-6-3-4/h12-19,23-24,39H,10-11,20-22H2,1-9H3;8-20,24,39H,6-7,21-23H2,1-5H3;8-20,24-25,38H,6-7,21-23H2,1-5H3;6-18,22,37H,5,19-21H2,1-4H3,(H,39,40);11-15H,10,16H2,1-9H3;6-9,13H,5,10-12H2,1-4H3;5-8,12H,9-11H2,1-4H3;7H,4-6H2,1-3H3;1-2,5H,3-4,9H2;3-4H,2,5H2,1H3;1-5H;2*4,6H,1-3H2/b17-14+,32-27+;18-13+,32-27+;18-13+,34-29+;16-11+,30-25+;21-20-;7-6+;6-5+;;;4-3+;;;
InChIKeyPRTQJPMZTMVQSF-PRHLBXFMSA-N
XLogP50.42
TPSA716.11 Ų
H-Bond Donors8
H-Bond Acceptors49
Rotatable Bonds75
Heavy Atoms312
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004847.01
LogP ≤ 550.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1049

Analyze tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxopent-2-enyl]carbamate;(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;ethyl (E)-4-bromobut-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;bis(3-(fluoromethyl)azetidine);2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodobenzene;2-[(5-iodo-2-pyridinyl)oxy]ethanamine with MolForge

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What is the IUPAC name of tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxopent-2-enyl]carbamate;(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;ethyl (E)-4-bromobut-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;bis(3-(fluoromethyl)azetidine);2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodobenzene;2-[(5-iodo-2-pyridinyl)oxy]ethanamine?
The IUPAC name of tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxopent-2-enyl]carbamate;(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;ethyl (E)-4-bromobut-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;bis(3-(fluoromethyl)azetidine);2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodobenzene;2-[(5-iodo-2-pyridinyl)oxy]ethanamine (CID 163879391) is tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxopent-2-enyl]carbamate;(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;ethyl (E)-4-bromobut-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;bis(3-(fluoromethyl)azetidine);2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodobenzene;2-[(5-iodo-2-pyridinyl)oxy]ethanamine.
What is the SMILES notation for tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxopent-2-enyl]carbamate;(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;ethyl (E)-4-bromobut-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;bis(3-(fluoromethyl)azetidine);2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodobenzene;2-[(5-iodo-2-pyridinyl)oxy]ethanamine?
The canonical SMILES for tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxopent-2-enyl]carbamate;(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;ethyl (E)-4-bromobut-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;bis(3-(fluoromethyl)azetidine);2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodobenzene;2-[(5-iodo-2-pyridinyl)oxy]ethanamine is CC(=O)/C=C/CN(CCOc1ccc(I)cn1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CC(CF)C1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)O)C(=O)OC(C)(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1ccccc1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)C1=Cc2ccccc2C1.CCOC(=O)/C=C/CBr.CCOC(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC)B2OC(C)(C)C(C)(C)O2)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C.CCOC(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC)c2ccccc2)c2[nH]c3ccccc3c2Cl)cn1)C(=O)OC(C)(C)C.CCOC(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC)c2ccccc2)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C.CCOC(=O)/C=C/CN(CCOc1ccc(I)cn1)C(=O)OC(C)(C)C.FCC1CNC1.FCC1CNC1.Ic1ccccc1.NCCOc1ccc(I)cn1.
What is the InChIKey of tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxopent-2-enyl]carbamate;(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;ethyl (E)-4-bromobut-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;bis(3-(fluoromethyl)azetidine);2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodobenzene;2-[(5-iodo-2-pyridinyl)oxy]ethanamine?
The InChIKey is PRTQJPMZTMVQSF-PRHLBXFMSA-N. The full InChI is InChI=1S/C36H48BN3O7.C36H40ClN3O5.C36H41N3O5.C34H36ClN3O5.C25H36B2O4.C18H25IN2O5.C17H23IN2O4.C9H16FNO2.C7H9IN2O.C6H9BrO2.C6H5I.2C4H8FN/c1-10-27(37-46-35(6,7)36(8,9)47-37)32(29-23-25-15-12-13-16-28(25)39-29)26-18-19-30(38-24-26)44-22-21-40(33(42)45-34(3,4)5)20-14-17-31(41)43-11-2;1-6-27(25-14-9-8-10-15-25)32(34-33(37)28-16-11-12-17-29(28)39-34)26-19-20-30(38-24-26)44-23-22-40(35(42)45-36(3,4)5)21-13-18-31(41)43-7-2;1-6-29(26-14-9-8-10-15-26)34(31-24-27-16-11-12-17-30(27)38-31)28-19-20-32(37-25-28)43-23-22-39(35(41)44-36(3,4)5)21-13-18-33(40)42-7-2;1-5-25(23-12-7-6-8-13-23)30(32-31(35)26-14-9-10-15-27(26)37-32)24-17-18-28(36-22-24)42-21-20-38(19-11-16-29(39)40)33(41)43-34(2,3)4;1-10-20(26-28-22(2,3)23(4,5)29-26)21(27-30-24(6,7)25(8,9)31-27)19-15-17-13-11-12-14-18(17)16-19;1-5-24-16(22)7-6-10-21(17(23)26-18(2,3)4)11-12-25-15-9-8-14(19)13-20-15;1-13(21)6-5-9-20(16(22)24-17(2,3)4)10-11-23-15-8-7-14(18)12-19-15;1-9(2,3)13-8(12)11-5-7(4-10)6-11;8-6-1-2-7(10-5-6)11-4-3-9;1-2-9-6(8)4-3-5-7;7-6-4-2-1-3-5-6;2*5-1-4-2-6-3-4/h12-19,23-24,39H,10-11,20-22H2,1-9H3;8-20,24,39H,6-7,21-23H2,1-5H3;8-20,24-25,38H,6-7,21-23H2,1-5H3;6-18,22,37H,5,19-21H2,1-4H3,(H,39,40);11-15H,10,16H2,1-9H3;6-9,13H,5,10-12H2,1-4H3;5-8,12H,9-11H2,1-4H3;7H,4-6H2,1-3H3;1-2,5H,3-4,9H2;3-4H,2,5H2,1H3;1-5H;2*4,6H,1-3H2/b17-14+,32-27+;18-13+,32-27+;18-13+,34-29+;16-11+,30-25+;21-20-;7-6+;6-5+;;;4-3+;;;.
What are the key properties of tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxopent-2-enyl]carbamate;(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;ethyl (E)-4-bromobut-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;bis(3-(fluoromethyl)azetidine);2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodobenzene;2-[(5-iodo-2-pyridinyl)oxy]ethanamine?
tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxopent-2-enyl]carbamate;(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;ethyl (E)-4-bromobut-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;bis(3-(fluoromethyl)azetidine);2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodobenzene;2-[(5-iodo-2-pyridinyl)oxy]ethanamine has a molecular weight of 4847.01 g/mol, XLogP of 50.42, 75 rotatable bonds, 8 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxopent-2-enyl]carbamate;(E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;ethyl (E)-4-bromobut-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate;bis(3-(fluoromethyl)azetidine);2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodobenzene;2-[(5-iodo-2-pyridinyl)oxy]ethanamine is sourced from PubChem (CID 163879391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).