dipotassium;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetic acid;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetonitrile;1-(6-bromo-2-pyridinyl)piperidin-4-one;tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 4-[[2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-cyanoacetic acid;2,6-dibromopyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;oxido formate;piperidin-4-one

C191H209Br7F3K2N31O28 — CID 162243117

IUPACdipotassium;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetic acid;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetonitrile;1-(6-bromo-2-pyridinyl)piperidin-4-one;tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 4-[[2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-cyanoacetic acid;2,6-dibromopyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;oxido formate;piperidin-4-one
SMILESBrc1cccc(Br)n1.CC(C)(C)OC(=O)c1ccc(N)c(NC[C@@H]2CCO2)c1.CC(C)(C)OC(=O)c1ccc(NC(=O)CC2=CCN(c3cccc(Br)n3)CC2)c(NC[C@@H]2CCO2)c1.CC(C)(C)OC(=O)c1ccc2nc(CC3=CCN(c4cccc(Br)n4)CC3)n(C[C@@H]3CCO3)c2c1.N#CCC(=O)O.N#CCC1=CCN(c2cccc(Br)n2)CC1.O=C(O)CC1=CCN(c2cccc(Br)n2)CC1.O=C1CCN(c2cccc(Br)n2)CC1.O=C1CCNCC1.O=CO[O-].[C-]#[N+]c1ccc(CO)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(N3CC=C(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(N3CC=C(Cc4nc5ccc(C(=O)OC(C)(C)C)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.[H-].[K+].[K+]
InChIInChI=1S/C35H36FN5O4.C31H28FN5O4.C27H33BrN4O4.C27H31BrN4O3.C15H22N2O3.C12H12BrN3.C12H13BrN2O2.C10H11BrN2O.C8H6FNO.C5H3Br2N.C5H9NO.C3H3NO2.CH2O3.2K.H/c1-35(2,3)45-34(42)24-9-11-29-30(19-24)41(21-27-14-17-43-27)32(38-29)18-23-12-15-40(16-13-23)31-6-5-7-33(39-31)44-22-25-8-10-26(37-4)20-28(25)36;1-33-23-7-5-22(25(32)17-23)19-41-30-4-2-3-28(35-30)36-12-9-20(10-13-36)15-29-34-26-8-6-21(31(38)39)16-27(26)37(29)18-24-11-14-40-24;1-27(2,3)36-26(34)19-7-8-21(22(16-19)29-17-20-11-14-35-20)30-25(33)15-18-9-12-32(13-10-18)24-6-4-5-23(28)31-24;1-27(2,3)35-26(33)19-7-8-21-22(16-19)32(17-20-11-14-34-20)25(29-21)15-18-9-12-31(13-10-18)24-6-4-5-23(28)30-24;1-15(2,3)20-14(18)10-4-5-12(16)13(8-10)17-9-11-6-7-19-11;13-11-2-1-3-12(15-11)16-8-5-10(4-7-14)6-9-16;13-10-2-1-3-11(14-10)15-6-4-9(5-7-15)8-12(16)17;11-9-2-1-3-10(12-9)13-6-4-8(14)5-7-13;1-10-7-3-2-6(5-11)8(9)4-7;6-4-2-1-3-5(7)8-4;7-5-1-3-6-4-2-5;4-2-1-3(5)6;2-1-4-3;;;/h5-12,19-20,27H,13-18,21-22H2,1-3H3;2-9,16-17,24H,10-15,18-19H2,(H,38,39);4-9,16,20,29H,10-15,17H2,1-3H3,(H,30,33);4-9,16,20H,10-15,17H2,1-3H3;4-5,8,11,17H,6-7,9,16H2,1-3H3;1-3,5H,4,6,8-9H2;1-4H,5-8H2,(H,16,17);1-3H,4-7H2;2-4,11H,5H2;1-3H;6H,1-4H2;1H2,(H,5,6);1,3H;;;/q;;;;;;;;;;;;;2*+1;-1/p-1/t27-;24-;2*20-;11-;;;;;;;;;;;/m00000.........../s1
InChIKeyWXIJCZZOYYEEPU-ZATXZPFHSA-M
MW4081.48 g/mol
LogP29.61
Rot. Bonds45

About dipotassium;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetic acid;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetonitrile;1-(6-bromo-2-pyridinyl)piperidin-4-one;tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 4-[[2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-cyanoacetic acid;2,6-dibromopyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;oxido formate;piperidin-4-one

dipotassium;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetic acid;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetonitrile;1-(6-bromo-2-pyridinyl)piperidin-4-one;tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 4-[[2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-cyanoacetic acid;2,6-dibromopyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;oxido formate;piperidin-4-one (PubChem CID 162243117) has the molecular formula C191H209Br7F3K2N31O28 and a molecular weight of 4081.48 g/mol. Its IUPAC name is dipotassium;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetic acid;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetonitrile;1-(6-bromo-2-pyridinyl)piperidin-4-one;tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 4-[[2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-cyanoacetic acid;2,6-dibromopyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;oxido formate;piperidin-4-one.

Molecular Properties

Compound Namedipotassium;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetic acid;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetonitrile;1-(6-bromo-2-pyridinyl)piperidin-4-one;tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 4-[[2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-cyanoacetic acid;2,6-dibromopyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;oxido formate;piperidin-4-one
PubChem CID162243117
Molecular FormulaC191H209Br7F3K2N31O28
Molecular Weight4081.48 g/mol
Exact Mass4071.94
IUPAC Namedipotassium;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetic acid;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetonitrile;1-(6-bromo-2-pyridinyl)piperidin-4-one;tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 4-[[2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-cyanoacetic acid;2,6-dibromopyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;oxido formate;piperidin-4-one
SMILESBrc1cccc(Br)n1.CC(C)(C)OC(=O)c1ccc(N)c(NC[C@@H]2CCO2)c1.CC(C)(C)OC(=O)c1ccc(NC(=O)CC2=CCN(c3cccc(Br)n3)CC2)c(NC[C@@H]2CCO2)c1.CC(C)(C)OC(=O)c1ccc2nc(CC3=CCN(c4cccc(Br)n4)CC3)n(C[C@@H]3CCO3)c2c1.N#CCC(=O)O.N#CCC1=CCN(c2cccc(Br)n2)CC1.O=C(O)CC1=CCN(c2cccc(Br)n2)CC1.O=C1CCN(c2cccc(Br)n2)CC1.O=C1CCNCC1.O=CO[O-].[C-]#[N+]c1ccc(CO)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(N3CC=C(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(N3CC=C(Cc4nc5ccc(C(=O)OC(C)(C)C)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.[H-].[K+].[K+]
InChIInChI=1S/C35H36FN5O4.C31H28FN5O4.C27H33BrN4O4.C27H31BrN4O3.C15H22N2O3.C12H12BrN3.C12H13BrN2O2.C10H11BrN2O.C8H6FNO.C5H3Br2N.C5H9NO.C3H3NO2.CH2O3.2K.H/c1-35(2,3)45-34(42)24-9-11-29-30(19-24)41(21-27-14-17-43-27)32(38-29)18-23-12-15-40(16-13-23)31-6-5-7-33(39-31)44-22-25-8-10-26(37-4)20-28(25)36;1-33-23-7-5-22(25(32)17-23)19-41-30-4-2-3-28(35-30)36-12-9-20(10-13-36)15-29-34-26-8-6-21(31(38)39)16-27(26)37(29)18-24-11-14-40-24;1-27(2,3)36-26(34)19-7-8-21(22(16-19)29-17-20-11-14-35-20)30-25(33)15-18-9-12-32(13-10-18)24-6-4-5-23(28)31-24;1-27(2,3)35-26(33)19-7-8-21-22(16-19)32(17-20-11-14-34-20)25(29-21)15-18-9-12-31(13-10-18)24-6-4-5-23(28)30-24;1-15(2,3)20-14(18)10-4-5-12(16)13(8-10)17-9-11-6-7-19-11;13-11-2-1-3-12(15-11)16-8-5-10(4-7-14)6-9-16;13-10-2-1-3-11(14-10)15-6-4-9(5-7-15)8-12(16)17;11-9-2-1-3-10(12-9)13-6-4-8(14)5-7-13;1-10-7-3-2-6(5-11)8(9)4-7;6-4-2-1-3-5(7)8-4;7-5-1-3-6-4-2-5;4-2-1-3(5)6;2-1-4-3;;;/h5-12,19-20,27H,13-18,21-22H2,1-3H3;2-9,16-17,24H,10-15,18-19H2,(H,38,39);4-9,16,20,29H,10-15,17H2,1-3H3,(H,30,33);4-9,16,20H,10-15,17H2,1-3H3;4-5,8,11,17H,6-7,9,16H2,1-3H3;1-3,5H,4,6,8-9H2;1-4H,5-8H2,(H,16,17);1-3H,4-7H2;2-4,11H,5H2;1-3H;6H,1-4H2;1H2,(H,5,6);1,3H;;;/q;;;;;;;;;;;;;2*+1;-1/p-1/t27-;24-;2*20-;11-;;;;;;;;;;;/m00000.........../s1
InChIKeyWXIJCZZOYYEEPU-ZATXZPFHSA-M
XLogP29.61
TPSA716.57 Ų
H-Bond Donors9
H-Bond Acceptors52
Rotatable Bonds45
Heavy Atoms262
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004081.48
LogP ≤ 529.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1052

Analyze dipotassium;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetic acid;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetonitrile;1-(6-bromo-2-pyridinyl)piperidin-4-one;tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 4-[[2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-cyanoacetic acid;2,6-dibromopyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;oxido formate;piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetic acid;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetonitrile;1-(6-bromo-2-pyridinyl)piperidin-4-one;tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 4-[[2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-cyanoacetic acid;2,6-dibromopyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;oxido formate;piperidin-4-one?
The IUPAC name of dipotassium;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetic acid;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetonitrile;1-(6-bromo-2-pyridinyl)piperidin-4-one;tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 4-[[2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-cyanoacetic acid;2,6-dibromopyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;oxido formate;piperidin-4-one (CID 162243117) is dipotassium;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetic acid;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetonitrile;1-(6-bromo-2-pyridinyl)piperidin-4-one;tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 4-[[2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-cyanoacetic acid;2,6-dibromopyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;oxido formate;piperidin-4-one.
What is the SMILES notation for dipotassium;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetic acid;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetonitrile;1-(6-bromo-2-pyridinyl)piperidin-4-one;tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 4-[[2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-cyanoacetic acid;2,6-dibromopyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;oxido formate;piperidin-4-one?
The canonical SMILES for dipotassium;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetic acid;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetonitrile;1-(6-bromo-2-pyridinyl)piperidin-4-one;tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 4-[[2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-cyanoacetic acid;2,6-dibromopyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;oxido formate;piperidin-4-one is Brc1cccc(Br)n1.CC(C)(C)OC(=O)c1ccc(N)c(NC[C@@H]2CCO2)c1.CC(C)(C)OC(=O)c1ccc(NC(=O)CC2=CCN(c3cccc(Br)n3)CC2)c(NC[C@@H]2CCO2)c1.CC(C)(C)OC(=O)c1ccc2nc(CC3=CCN(c4cccc(Br)n4)CC3)n(C[C@@H]3CCO3)c2c1.N#CCC(=O)O.N#CCC1=CCN(c2cccc(Br)n2)CC1.O=C(O)CC1=CCN(c2cccc(Br)n2)CC1.O=C1CCN(c2cccc(Br)n2)CC1.O=C1CCNCC1.O=CO[O-].[C-]#[N+]c1ccc(CO)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(N3CC=C(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(N3CC=C(Cc4nc5ccc(C(=O)OC(C)(C)C)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.[H-].[K+].[K+].
What is the InChIKey of dipotassium;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetic acid;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetonitrile;1-(6-bromo-2-pyridinyl)piperidin-4-one;tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 4-[[2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-cyanoacetic acid;2,6-dibromopyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;oxido formate;piperidin-4-one?
The InChIKey is WXIJCZZOYYEEPU-ZATXZPFHSA-M. The full InChI is InChI=1S/C35H36FN5O4.C31H28FN5O4.C27H33BrN4O4.C27H31BrN4O3.C15H22N2O3.C12H12BrN3.C12H13BrN2O2.C10H11BrN2O.C8H6FNO.C5H3Br2N.C5H9NO.C3H3NO2.CH2O3.2K.H/c1-35(2,3)45-34(42)24-9-11-29-30(19-24)41(21-27-14-17-43-27)32(38-29)18-23-12-15-40(16-13-23)31-6-5-7-33(39-31)44-22-25-8-10-26(37-4)20-28(25)36;1-33-23-7-5-22(25(32)17-23)19-41-30-4-2-3-28(35-30)36-12-9-20(10-13-36)15-29-34-26-8-6-21(31(38)39)16-27(26)37(29)18-24-11-14-40-24;1-27(2,3)36-26(34)19-7-8-21(22(16-19)29-17-20-11-14-35-20)30-25(33)15-18-9-12-32(13-10-18)24-6-4-5-23(28)31-24;1-27(2,3)35-26(33)19-7-8-21-22(16-19)32(17-20-11-14-34-20)25(29-21)15-18-9-12-31(13-10-18)24-6-4-5-23(28)30-24;1-15(2,3)20-14(18)10-4-5-12(16)13(8-10)17-9-11-6-7-19-11;13-11-2-1-3-12(15-11)16-8-5-10(4-7-14)6-9-16;13-10-2-1-3-11(14-10)15-6-4-9(5-7-15)8-12(16)17;11-9-2-1-3-10(12-9)13-6-4-8(14)5-7-13;1-10-7-3-2-6(5-11)8(9)4-7;6-4-2-1-3-5(7)8-4;7-5-1-3-6-4-2-5;4-2-1-3(5)6;2-1-4-3;;;/h5-12,19-20,27H,13-18,21-22H2,1-3H3;2-9,16-17,24H,10-15,18-19H2,(H,38,39);4-9,16,20,29H,10-15,17H2,1-3H3,(H,30,33);4-9,16,20H,10-15,17H2,1-3H3;4-5,8,11,17H,6-7,9,16H2,1-3H3;1-3,5H,4,6,8-9H2;1-4H,5-8H2,(H,16,17);1-3H,4-7H2;2-4,11H,5H2;1-3H;6H,1-4H2;1H2,(H,5,6);1,3H;;;/q;;;;;;;;;;;;;2*+1;-1/p-1/t27-;24-;2*20-;11-;;;;;;;;;;;/m00000.........../s1.
What are the key properties of dipotassium;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetic acid;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetonitrile;1-(6-bromo-2-pyridinyl)piperidin-4-one;tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 4-[[2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-cyanoacetic acid;2,6-dibromopyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;oxido formate;piperidin-4-one?
dipotassium;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetic acid;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetonitrile;1-(6-bromo-2-pyridinyl)piperidin-4-one;tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 4-[[2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-cyanoacetic acid;2,6-dibromopyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;oxido formate;piperidin-4-one has a molecular weight of 4081.48 g/mol, XLogP of 29.61, 45 rotatable bonds, 9 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetic acid;2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetonitrile;1-(6-bromo-2-pyridinyl)piperidin-4-one;tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 4-[[2-[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;tert-butyl 2-[[1-(6-bromo-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-cyanoacetic acid;2,6-dibromopyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;oxido formate;piperidin-4-one is sourced from PubChem (CID 162243117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).