tert-butyl N-benzyl-N-[(5-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-benzyl-N-[[5-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]carbamate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-iodopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl N-benzyl-N-[[5-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]carbamate;carbanide;ethane;[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine;iodoethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;1-phenyl-N-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]methanamine;1,1,1-triiodoethane;triiodovanadium;bis(vanadium)

C240H258B2BrF3I9N41O24V3-3 — CID 158002595

IUPACtert-butyl N-benzyl-N-[(5-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-benzyl-N-[[5-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]carbamate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-iodopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl N-benzyl-N-[[5-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]carbamate;carbanide;ethane;[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine;iodoethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;1-phenyl-N-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]methanamine;1,1,1-triiodoethane;triiodovanadium;bis(vanadium)
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)Cc1cncc(-c2cnc3c(c2)c(-c2cc4c(-c5cccc(F)c5)cncc4n2C(=O)OC(C)(C)C)nn3C(=O)OC(C)(C)C)c1.CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1cncc(-c2cnc3c(c2)c(I)nn3C(=O)OC(C)(C)C)c1.CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1cncc(-c2cnc3c(cnn3C3CCCCO3)c2)c1.CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1cncc(-c2cnc3n[nH]c(I)c3c2)c1.CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1cncc(Br)c1.CC(C)(C)OC(=O)N1c2cncc(-c3cccc(F)c3)c2CC1B(O)O.CC(I)(I)I.CC1(C)OB(c2cnc3c(cnn3C3CCCCO3)c2)OC1(C)C.C[CH-]I.Fc1cccc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1.I[V](I)I.[CH2-]C.[CH3-].[V].[V].c1ccc(CNCc2cncc(-c3cnc4[nH]ncc4c3)c2)cc1
InChIInChI=1S/C47H48FN7O6.C32H24FN7.C29H32IN5O4.C29H33N5O3.C24H24IN5O2.C19H17N5.C18H20BFN2O4.C18H21BrN2O2.C17H24BN3O3.C2H3I3.C2H4I.C2H5.CH3.3HI.3V/c1-45(2,3)59-42(56)53(27-29-14-11-10-12-15-29)28-30-18-32(23-49-22-30)33-20-36-40(52-55(41(36)51-24-33)44(58)61-47(7,8)9)38-21-35-37(31-16-13-17-34(48)19-31)25-50-26-39(35)54(38)43(57)60-46(4,5)6;33-25-8-4-7-22(10-25)28-18-36-19-30-26(28)12-29(38-30)31-27-11-24(17-37-32(27)40-39-31)23-9-21(15-35-16-23)14-34-13-20-5-2-1-3-6-20;1-28(2,3)38-26(36)34(17-19-10-8-7-9-11-19)18-20-12-21(15-31-14-20)22-13-23-24(30)33-35(25(23)32-16-22)27(37)39-29(4,5)6;1-29(2,3)37-28(35)33(19-21-9-5-4-6-10-21)20-22-13-23(16-30-15-22)24-14-25-18-32-34(27(25)31-17-24)26-11-7-8-12-36-26;1-24(2,3)32-23(31)30(14-16-7-5-4-6-8-16)15-17-9-18(12-26-11-17)19-10-20-21(25)28-29-22(20)27-13-19;1-2-4-14(5-3-1)8-20-9-15-6-16(11-21-10-15)17-7-18-13-23-24-19(18)22-12-17;1-18(2,3)26-17(23)22-15-10-21-9-14(11-5-4-6-12(20)7-11)13(15)8-16(22)19(24)25;1-18(2,3)23-17(22)21(12-14-7-5-4-6-8-14)13-15-9-16(19)11-20-10-15;1-16(2)17(3,4)24-18(23-16)13-9-12-10-20-21(15(12)19-11-13)14-7-5-6-8-22-14;1-2(3,4)5;1-2-3;1-2;;;;;;;/h10-26H,27-28H2,1-9H3;1-12,15-19,34,38H,13-14H2,(H,37,39,40);7-16H,17-18H2,1-6H3;4-6,9-10,13-18,26H,7-8,11-12,19-20H2,1-3H3;4-13H,14-15H2,1-3H3,(H,27,28,29);1-7,10-13,20H,8-9H2,(H,22,23,24);4-7,9-10,16,24-25H,8H2,1-3H3;4-11H,12-13H2,1-3H3;9-11,14H,5-8H2,1-4H3;1H3;2H,1H3;1H2,2H3;1H3;3*1H;;;/q;;;;;;;;;;3*-1;;;;;;+3/p-3
InChIKeyZHVUZXRBAYQDHQ-UHFFFAOYSA-K
MW5554.46 g/mol
LogP57.58
Rot. Bonds43

About tert-butyl N-benzyl-N-[(5-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-benzyl-N-[[5-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]carbamate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-iodopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl N-benzyl-N-[[5-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]carbamate;carbanide;ethane;[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine;iodoethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;1-phenyl-N-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]methanamine;1,1,1-triiodoethane;triiodovanadium;bis(vanadium)

tert-butyl N-benzyl-N-[(5-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-benzyl-N-[[5-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]carbamate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-iodopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl N-benzyl-N-[[5-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]carbamate;carbanide;ethane;[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine;iodoethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;1-phenyl-N-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]methanamine;1,1,1-triiodoethane;triiodovanadium;bis(vanadium) (PubChem CID 158002595) has the molecular formula C240H258B2BrF3I9N41O24V3-3 and a molecular weight of 5554.46 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(5-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-benzyl-N-[[5-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]carbamate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-iodopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl N-benzyl-N-[[5-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]carbamate;carbanide;ethane;[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine;iodoethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;1-phenyl-N-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]methanamine;1,1,1-triiodoethane;triiodovanadium;bis(vanadium).

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(5-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-benzyl-N-[[5-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]carbamate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-iodopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl N-benzyl-N-[[5-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]carbamate;carbanide;ethane;[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine;iodoethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;1-phenyl-N-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]methanamine;1,1,1-triiodoethane;triiodovanadium;bis(vanadium)
PubChem CID158002595
Molecular FormulaC240H258B2BrF3I9N41O24V3-3
Molecular Weight5554.46 g/mol
Exact Mass5550.93
IUPAC Nametert-butyl N-benzyl-N-[(5-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-benzyl-N-[[5-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]carbamate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-iodopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl N-benzyl-N-[[5-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]carbamate;carbanide;ethane;[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine;iodoethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;1-phenyl-N-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]methanamine;1,1,1-triiodoethane;triiodovanadium;bis(vanadium)
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)Cc1cncc(-c2cnc3c(c2)c(-c2cc4c(-c5cccc(F)c5)cncc4n2C(=O)OC(C)(C)C)nn3C(=O)OC(C)(C)C)c1.CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1cncc(-c2cnc3c(c2)c(I)nn3C(=O)OC(C)(C)C)c1.CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1cncc(-c2cnc3c(cnn3C3CCCCO3)c2)c1.CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1cncc(-c2cnc3n[nH]c(I)c3c2)c1.CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1cncc(Br)c1.CC(C)(C)OC(=O)N1c2cncc(-c3cccc(F)c3)c2CC1B(O)O.CC(I)(I)I.CC1(C)OB(c2cnc3c(cnn3C3CCCCO3)c2)OC1(C)C.C[CH-]I.Fc1cccc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1.I[V](I)I.[CH2-]C.[CH3-].[V].[V].c1ccc(CNCc2cncc(-c3cnc4[nH]ncc4c3)c2)cc1
InChIInChI=1S/C47H48FN7O6.C32H24FN7.C29H32IN5O4.C29H33N5O3.C24H24IN5O2.C19H17N5.C18H20BFN2O4.C18H21BrN2O2.C17H24BN3O3.C2H3I3.C2H4I.C2H5.CH3.3HI.3V/c1-45(2,3)59-42(56)53(27-29-14-11-10-12-15-29)28-30-18-32(23-49-22-30)33-20-36-40(52-55(41(36)51-24-33)44(58)61-47(7,8)9)38-21-35-37(31-16-13-17-34(48)19-31)25-50-26-39(35)54(38)43(57)60-46(4,5)6;33-25-8-4-7-22(10-25)28-18-36-19-30-26(28)12-29(38-30)31-27-11-24(17-37-32(27)40-39-31)23-9-21(15-35-16-23)14-34-13-20-5-2-1-3-6-20;1-28(2,3)38-26(36)34(17-19-10-8-7-9-11-19)18-20-12-21(15-31-14-20)22-13-23-24(30)33-35(25(23)32-16-22)27(37)39-29(4,5)6;1-29(2,3)37-28(35)33(19-21-9-5-4-6-10-21)20-22-13-23(16-30-15-22)24-14-25-18-32-34(27(25)31-17-24)26-11-7-8-12-36-26;1-24(2,3)32-23(31)30(14-16-7-5-4-6-8-16)15-17-9-18(12-26-11-17)19-10-20-21(25)28-29-22(20)27-13-19;1-2-4-14(5-3-1)8-20-9-15-6-16(11-21-10-15)17-7-18-13-23-24-19(18)22-12-17;1-18(2,3)26-17(23)22-15-10-21-9-14(11-5-4-6-12(20)7-11)13(15)8-16(22)19(24)25;1-18(2,3)23-17(22)21(12-14-7-5-4-6-8-14)13-15-9-16(19)11-20-10-15;1-16(2)17(3,4)24-18(23-16)13-9-12-10-20-21(15(12)19-11-13)14-7-5-6-8-22-14;1-2(3,4)5;1-2-3;1-2;;;;;;;/h10-26H,27-28H2,1-9H3;1-12,15-19,34,38H,13-14H2,(H,37,39,40);7-16H,17-18H2,1-6H3;4-6,9-10,13-18,26H,7-8,11-12,19-20H2,1-3H3;4-13H,14-15H2,1-3H3,(H,27,28,29);1-7,10-13,20H,8-9H2,(H,22,23,24);4-7,9-10,16,24-25H,8H2,1-3H3;4-11H,12-13H2,1-3H3;9-11,14H,5-8H2,1-4H3;1H3;2H,1H3;1H2,2H3;1H3;3*1H;;;/q;;;;;;;;;;3*-1;;;;;;+3/p-3
InChIKeyZHVUZXRBAYQDHQ-UHFFFAOYSA-K
XLogP57.58
TPSA754.75 Ų
H-Bond Donors8
H-Bond Acceptors55
Rotatable Bonds43
Heavy Atoms323
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005554.46
LogP ≤ 557.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1055

Analyze tert-butyl N-benzyl-N-[(5-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-benzyl-N-[[5-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]carbamate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-iodopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl N-benzyl-N-[[5-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]carbamate;carbanide;ethane;[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine;iodoethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;1-phenyl-N-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]methanamine;1,1,1-triiodoethane;triiodovanadium;bis(vanadium) with MolForge

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What is the IUPAC name of tert-butyl N-benzyl-N-[(5-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-benzyl-N-[[5-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]carbamate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-iodopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl N-benzyl-N-[[5-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]carbamate;carbanide;ethane;[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine;iodoethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;1-phenyl-N-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]methanamine;1,1,1-triiodoethane;triiodovanadium;bis(vanadium)?
The IUPAC name of tert-butyl N-benzyl-N-[(5-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-benzyl-N-[[5-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]carbamate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-iodopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl N-benzyl-N-[[5-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]carbamate;carbanide;ethane;[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine;iodoethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;1-phenyl-N-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]methanamine;1,1,1-triiodoethane;triiodovanadium;bis(vanadium) (CID 158002595) is tert-butyl N-benzyl-N-[(5-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-benzyl-N-[[5-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]carbamate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-iodopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl N-benzyl-N-[[5-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]carbamate;carbanide;ethane;[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine;iodoethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;1-phenyl-N-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]methanamine;1,1,1-triiodoethane;triiodovanadium;bis(vanadium).
What is the SMILES notation for tert-butyl N-benzyl-N-[(5-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-benzyl-N-[[5-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]carbamate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-iodopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl N-benzyl-N-[[5-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]carbamate;carbanide;ethane;[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine;iodoethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;1-phenyl-N-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]methanamine;1,1,1-triiodoethane;triiodovanadium;bis(vanadium)?
The canonical SMILES for tert-butyl N-benzyl-N-[(5-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-benzyl-N-[[5-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]carbamate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-iodopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl N-benzyl-N-[[5-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]carbamate;carbanide;ethane;[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine;iodoethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;1-phenyl-N-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]methanamine;1,1,1-triiodoethane;triiodovanadium;bis(vanadium) is CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1cncc(-c2cnc3c(c2)c(-c2cc4c(-c5cccc(F)c5)cncc4n2C(=O)OC(C)(C)C)nn3C(=O)OC(C)(C)C)c1.CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1cncc(-c2cnc3c(c2)c(I)nn3C(=O)OC(C)(C)C)c1.CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1cncc(-c2cnc3c(cnn3C3CCCCO3)c2)c1.CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1cncc(-c2cnc3n[nH]c(I)c3c2)c1.CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1cncc(Br)c1.CC(C)(C)OC(=O)N1c2cncc(-c3cccc(F)c3)c2CC1B(O)O.CC(I)(I)I.CC1(C)OB(c2cnc3c(cnn3C3CCCCO3)c2)OC1(C)C.C[CH-]I.Fc1cccc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1.I[V](I)I.[CH2-]C.[CH3-].[V].[V].c1ccc(CNCc2cncc(-c3cnc4[nH]ncc4c3)c2)cc1.
What is the InChIKey of tert-butyl N-benzyl-N-[(5-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-benzyl-N-[[5-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]carbamate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-iodopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl N-benzyl-N-[[5-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]carbamate;carbanide;ethane;[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine;iodoethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;1-phenyl-N-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]methanamine;1,1,1-triiodoethane;triiodovanadium;bis(vanadium)?
The InChIKey is ZHVUZXRBAYQDHQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C47H48FN7O6.C32H24FN7.C29H32IN5O4.C29H33N5O3.C24H24IN5O2.C19H17N5.C18H20BFN2O4.C18H21BrN2O2.C17H24BN3O3.C2H3I3.C2H4I.C2H5.CH3.3HI.3V/c1-45(2,3)59-42(56)53(27-29-14-11-10-12-15-29)28-30-18-32(23-49-22-30)33-20-36-40(52-55(41(36)51-24-33)44(58)61-47(7,8)9)38-21-35-37(31-16-13-17-34(48)19-31)25-50-26-39(35)54(38)43(57)60-46(4,5)6;33-25-8-4-7-22(10-25)28-18-36-19-30-26(28)12-29(38-30)31-27-11-24(17-37-32(27)40-39-31)23-9-21(15-35-16-23)14-34-13-20-5-2-1-3-6-20;1-28(2,3)38-26(36)34(17-19-10-8-7-9-11-19)18-20-12-21(15-31-14-20)22-13-23-24(30)33-35(25(23)32-16-22)27(37)39-29(4,5)6;1-29(2,3)37-28(35)33(19-21-9-5-4-6-10-21)20-22-13-23(16-30-15-22)24-14-25-18-32-34(27(25)31-17-24)26-11-7-8-12-36-26;1-24(2,3)32-23(31)30(14-16-7-5-4-6-8-16)15-17-9-18(12-26-11-17)19-10-20-21(25)28-29-22(20)27-13-19;1-2-4-14(5-3-1)8-20-9-15-6-16(11-21-10-15)17-7-18-13-23-24-19(18)22-12-17;1-18(2,3)26-17(23)22-15-10-21-9-14(11-5-4-6-12(20)7-11)13(15)8-16(22)19(24)25;1-18(2,3)23-17(22)21(12-14-7-5-4-6-8-14)13-15-9-16(19)11-20-10-15;1-16(2)17(3,4)24-18(23-16)13-9-12-10-20-21(15(12)19-11-13)14-7-5-6-8-22-14;1-2(3,4)5;1-2-3;1-2;;;;;;;/h10-26H,27-28H2,1-9H3;1-12,15-19,34,38H,13-14H2,(H,37,39,40);7-16H,17-18H2,1-6H3;4-6,9-10,13-18,26H,7-8,11-12,19-20H2,1-3H3;4-13H,14-15H2,1-3H3,(H,27,28,29);1-7,10-13,20H,8-9H2,(H,22,23,24);4-7,9-10,16,24-25H,8H2,1-3H3;4-11H,12-13H2,1-3H3;9-11,14H,5-8H2,1-4H3;1H3;2H,1H3;1H2,2H3;1H3;3*1H;;;/q;;;;;;;;;;3*-1;;;;;;+3/p-3.
What are the key properties of tert-butyl N-benzyl-N-[(5-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-benzyl-N-[[5-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]carbamate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-iodopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl N-benzyl-N-[[5-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]carbamate;carbanide;ethane;[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine;iodoethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;1-phenyl-N-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]methanamine;1,1,1-triiodoethane;triiodovanadium;bis(vanadium)?
tert-butyl N-benzyl-N-[(5-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-benzyl-N-[[5-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]carbamate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-iodopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl N-benzyl-N-[[5-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]carbamate;carbanide;ethane;[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine;iodoethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;1-phenyl-N-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]methanamine;1,1,1-triiodoethane;triiodovanadium;bis(vanadium) has a molecular weight of 5554.46 g/mol, XLogP of 57.58, 43 rotatable bonds, 8 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(5-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-benzyl-N-[[5-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]carbamate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 5-[5-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]-3-iodopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl N-benzyl-N-[[5-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]carbamate;carbanide;ethane;[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine;iodoethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine;1-phenyl-N-[[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methyl]methanamine;1,1,1-triiodoethane;triiodovanadium;bis(vanadium) is sourced from PubChem (CID 158002595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).