tert-butyl (3R)-3-[3-[6-(aminomethyl)-3-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[3-(ethoxycarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;2-chloro-1-methylpyridin-1-ium;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl N-[6-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-[6-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-ethenylidenecarbamate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;iodide

C186H195BBrClF18IN27O24 — CID 158701283

IUPACtert-butyl (3R)-3-[3-[6-(aminomethyl)-3-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[3-(ethoxycarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;2-chloro-1-methylpyridin-1-ium;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl N-[6-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-[6-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-ethenylidenecarbamate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;iodide
SMILESC=C=NC(=O)OCC.CC(C)(O)C#Cc1ccc(-c2ccc(CN)nc2)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(Br)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.CC1(C)OB(c2ccc(CN)nc2)OC1(C)C.CCOC(=O)Nc1nnc2ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](C)Cc3cc(F)cc(F)c3)cn12.CCOC(=O)Nc1nnc2ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cn12.CCOC(=O)Nc1nnc2ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)cn12.C[n+]1ccccc1Cl.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.[I-]
InChIInChI=1S/C38H33F6N7O4.C33H35F2N5O5.C30H33F2N3O3.C28H27F2N5O3.C24H26BrF2NO3.C12H19BN2O2.C10H8F4N2O2.C6H7ClN.C5H7NO2.HI/c1-4-55-36(53)46-35-48-47-29-8-5-20(17-50(29)35)26-7-6-24(9-10-37(2,3)54)45-31(26)21(11-19-12-22(39)15-23(40)13-19)14-25(52)18-51-33-30(32(49-51)34(41)42)27-16-28(27)38(33,43)44;1-7-44-31(42)37-30-39-38-27-11-8-21(19-40(27)30)26-10-9-25(12-13-33(5,6)43)36-29(26)22(17-28(41)45-32(2,3)4)14-20-15-23(34)18-24(35)16-20;1-29(2,3)38-27(36)15-21(12-19-13-22(31)16-23(32)14-19)28-26(20-6-7-25(17-33)34-18-20)9-8-24(35-28)10-11-30(4,5)37;1-5-38-27(36)32-26-34-33-24-9-6-19(16-35(24)26)23-8-7-22(10-11-28(3,4)37)31-25(23)17(2)12-18-13-20(29)15-21(30)14-18;1-23(2,3)31-21(29)13-16(10-15-11-17(26)14-18(27)12-15)22-20(25)7-6-19(28-22)8-9-24(4,5)30;1-11(2)12(3,4)17-13(16-11)9-5-6-10(7-14)15-8-9;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-8-5-3-2-4-6(8)7;1-3-6-5(7)8-4-2;/h5-8,12-13,15,17,21,27-28,34,54H,4,11,14,16,18H2,1-3H3,(H,46,48,53);8-11,15-16,18-19,22,43H,7,14,17H2,1-6H3,(H,37,39,42);6-9,13-14,16,18,21,37H,12,15,17,33H2,1-5H3;6-9,13-17,37H,5,12H2,1-4H3,(H,32,34,36);6-7,11-12,14,16,30H,10,13H2,1-5H3;5-6,8H,7,14H2,1-4H3;3-4,9H,1-2H2,(H,17,18);2-5H,1H3;1,4H2,2H3;1H/q;;;;;;;+1;;/p-1/t21-,27+,28-;22-;21-;17-;16-;;3-,4+;;;/m11101.0.../s1
InChIKeyPJFUWVZHXRUKHI-CCLWUNGGSA-M
MW3787.81 g/mol
LogP30.50
Rot. Bonds43

About tert-butyl (3R)-3-[3-[6-(aminomethyl)-3-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[3-(ethoxycarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;2-chloro-1-methylpyridin-1-ium;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl N-[6-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-[6-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-ethenylidenecarbamate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;iodide

tert-butyl (3R)-3-[3-[6-(aminomethyl)-3-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[3-(ethoxycarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;2-chloro-1-methylpyridin-1-ium;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl N-[6-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-[6-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-ethenylidenecarbamate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;iodide (PubChem CID 158701283) has the molecular formula C186H195BBrClF18IN27O24 and a molecular weight of 3787.81 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-[6-(aminomethyl)-3-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[3-(ethoxycarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;2-chloro-1-methylpyridin-1-ium;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl N-[6-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-[6-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-ethenylidenecarbamate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;iodide.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-[6-(aminomethyl)-3-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[3-(ethoxycarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;2-chloro-1-methylpyridin-1-ium;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl N-[6-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-[6-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-ethenylidenecarbamate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;iodide
PubChem CID158701283
Molecular FormulaC186H195BBrClF18IN27O24
Molecular Weight3787.81 g/mol
Exact Mass3784.26
IUPAC Nametert-butyl (3R)-3-[3-[6-(aminomethyl)-3-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[3-(ethoxycarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;2-chloro-1-methylpyridin-1-ium;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl N-[6-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-[6-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-ethenylidenecarbamate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;iodide
SMILESC=C=NC(=O)OCC.CC(C)(O)C#Cc1ccc(-c2ccc(CN)nc2)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(Br)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.CC1(C)OB(c2ccc(CN)nc2)OC1(C)C.CCOC(=O)Nc1nnc2ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](C)Cc3cc(F)cc(F)c3)cn12.CCOC(=O)Nc1nnc2ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cn12.CCOC(=O)Nc1nnc2ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)cn12.C[n+]1ccccc1Cl.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.[I-]
InChIInChI=1S/C38H33F6N7O4.C33H35F2N5O5.C30H33F2N3O3.C28H27F2N5O3.C24H26BrF2NO3.C12H19BN2O2.C10H8F4N2O2.C6H7ClN.C5H7NO2.HI/c1-4-55-36(53)46-35-48-47-29-8-5-20(17-50(29)35)26-7-6-24(9-10-37(2,3)54)45-31(26)21(11-19-12-22(39)15-23(40)13-19)14-25(52)18-51-33-30(32(49-51)34(41)42)27-16-28(27)38(33,43)44;1-7-44-31(42)37-30-39-38-27-11-8-21(19-40(27)30)26-10-9-25(12-13-33(5,6)43)36-29(26)22(17-28(41)45-32(2,3)4)14-20-15-23(34)18-24(35)16-20;1-29(2,3)38-27(36)15-21(12-19-13-22(31)16-23(32)14-19)28-26(20-6-7-25(17-33)34-18-20)9-8-24(35-28)10-11-30(4,5)37;1-5-38-27(36)32-26-34-33-24-9-6-19(16-35(24)26)23-8-7-22(10-11-28(3,4)37)31-25(23)17(2)12-18-13-20(29)15-21(30)14-18;1-23(2,3)31-21(29)13-16(10-15-11-17(26)14-18(27)12-15)22-20(25)7-6-19(28-22)8-9-24(4,5)30;1-11(2)12(3,4)17-13(16-11)9-5-6-10(7-14)15-8-9;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-8-5-3-2-4-6(8)7;1-3-6-5(7)8-4-2;/h5-8,12-13,15,17,21,27-28,34,54H,4,11,14,16,18H2,1-3H3,(H,46,48,53);8-11,15-16,18-19,22,43H,7,14,17H2,1-6H3,(H,37,39,42);6-9,13-14,16,18,21,37H,12,15,17,33H2,1-5H3;6-9,13-17,37H,5,12H2,1-4H3,(H,32,34,36);6-7,11-12,14,16,30H,10,13H2,1-5H3;5-6,8H,7,14H2,1-4H3;3-4,9H,1-2H2,(H,17,18);2-5H,1H3;1,4H2,2H3;1H/q;;;;;;;+1;;/p-1/t21-,27+,28-;22-;21-;17-;16-;;3-,4+;;;/m11101.0.../s1
InChIKeyPJFUWVZHXRUKHI-CCLWUNGGSA-M
XLogP30.50
TPSA678.89 Ų
H-Bond Donors11
H-Bond Acceptors45
Rotatable Bonds43
Heavy Atoms259
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003787.81
LogP ≤ 530.50
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1045

Analyze tert-butyl (3R)-3-[3-[6-(aminomethyl)-3-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[3-(ethoxycarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;2-chloro-1-methylpyridin-1-ium;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl N-[6-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-[6-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-ethenylidenecarbamate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-[6-(aminomethyl)-3-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[3-(ethoxycarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;2-chloro-1-methylpyridin-1-ium;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl N-[6-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-[6-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-ethenylidenecarbamate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;iodide?
The IUPAC name of tert-butyl (3R)-3-[3-[6-(aminomethyl)-3-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[3-(ethoxycarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;2-chloro-1-methylpyridin-1-ium;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl N-[6-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-[6-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-ethenylidenecarbamate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;iodide (CID 158701283) is tert-butyl (3R)-3-[3-[6-(aminomethyl)-3-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[3-(ethoxycarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;2-chloro-1-methylpyridin-1-ium;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl N-[6-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-[6-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-ethenylidenecarbamate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;iodide.
What is the SMILES notation for tert-butyl (3R)-3-[3-[6-(aminomethyl)-3-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[3-(ethoxycarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;2-chloro-1-methylpyridin-1-ium;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl N-[6-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-[6-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-ethenylidenecarbamate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;iodide?
The canonical SMILES for tert-butyl (3R)-3-[3-[6-(aminomethyl)-3-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[3-(ethoxycarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;2-chloro-1-methylpyridin-1-ium;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl N-[6-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-[6-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-ethenylidenecarbamate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;iodide is C=C=NC(=O)OCC.CC(C)(O)C#Cc1ccc(-c2ccc(CN)nc2)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(Br)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.CC1(C)OB(c2ccc(CN)nc2)OC1(C)C.CCOC(=O)Nc1nnc2ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](C)Cc3cc(F)cc(F)c3)cn12.CCOC(=O)Nc1nnc2ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cn12.CCOC(=O)Nc1nnc2ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)cn12.C[n+]1ccccc1Cl.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.[I-].
What is the InChIKey of tert-butyl (3R)-3-[3-[6-(aminomethyl)-3-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[3-(ethoxycarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;2-chloro-1-methylpyridin-1-ium;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl N-[6-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-[6-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-ethenylidenecarbamate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;iodide?
The InChIKey is PJFUWVZHXRUKHI-CCLWUNGGSA-M. The full InChI is InChI=1S/C38H33F6N7O4.C33H35F2N5O5.C30H33F2N3O3.C28H27F2N5O3.C24H26BrF2NO3.C12H19BN2O2.C10H8F4N2O2.C6H7ClN.C5H7NO2.HI/c1-4-55-36(53)46-35-48-47-29-8-5-20(17-50(29)35)26-7-6-24(9-10-37(2,3)54)45-31(26)21(11-19-12-22(39)15-23(40)13-19)14-25(52)18-51-33-30(32(49-51)34(41)42)27-16-28(27)38(33,43)44;1-7-44-31(42)37-30-39-38-27-11-8-21(19-40(27)30)26-10-9-25(12-13-33(5,6)43)36-29(26)22(17-28(41)45-32(2,3)4)14-20-15-23(34)18-24(35)16-20;1-29(2,3)38-27(36)15-21(12-19-13-22(31)16-23(32)14-19)28-26(20-6-7-25(17-33)34-18-20)9-8-24(35-28)10-11-30(4,5)37;1-5-38-27(36)32-26-34-33-24-9-6-19(16-35(24)26)23-8-7-22(10-11-28(3,4)37)31-25(23)17(2)12-18-13-20(29)15-21(30)14-18;1-23(2,3)31-21(29)13-16(10-15-11-17(26)14-18(27)12-15)22-20(25)7-6-19(28-22)8-9-24(4,5)30;1-11(2)12(3,4)17-13(16-11)9-5-6-10(7-14)15-8-9;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-8-5-3-2-4-6(8)7;1-3-6-5(7)8-4-2;/h5-8,12-13,15,17,21,27-28,34,54H,4,11,14,16,18H2,1-3H3,(H,46,48,53);8-11,15-16,18-19,22,43H,7,14,17H2,1-6H3,(H,37,39,42);6-9,13-14,16,18,21,37H,12,15,17,33H2,1-5H3;6-9,13-17,37H,5,12H2,1-4H3,(H,32,34,36);6-7,11-12,14,16,30H,10,13H2,1-5H3;5-6,8H,7,14H2,1-4H3;3-4,9H,1-2H2,(H,17,18);2-5H,1H3;1,4H2,2H3;1H/q;;;;;;;+1;;/p-1/t21-,27+,28-;22-;21-;17-;16-;;3-,4+;;;/m11101.0.../s1.
What are the key properties of tert-butyl (3R)-3-[3-[6-(aminomethyl)-3-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[3-(ethoxycarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;2-chloro-1-methylpyridin-1-ium;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl N-[6-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-[6-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-ethenylidenecarbamate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;iodide?
tert-butyl (3R)-3-[3-[6-(aminomethyl)-3-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[3-(ethoxycarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;2-chloro-1-methylpyridin-1-ium;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl N-[6-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-[6-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-ethenylidenecarbamate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;iodide has a molecular weight of 3787.81 g/mol, XLogP of 30.50, 43 rotatable bonds, 11 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-[6-(aminomethyl)-3-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[3-(ethoxycarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;2-chloro-1-methylpyridin-1-ium;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl N-[6-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-[6-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]carbamate;ethyl N-ethenylidenecarbamate;[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanamine;iodide is sourced from PubChem (CID 158701283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).