2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;4-bromo-1H-pyridin-2-one;2-chloro-1,1,1-trimethoxyethane;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-2-oxo-1-pyridinyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 2-(chloromethyl)-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C187H208B2Br3Cl2F10N25O34 — CID 162078976

IUPAC2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;4-bromo-1H-pyridin-2-one;2-chloro-1,1,1-trimethoxyethane;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-2-oxo-1-pyridinyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 2-(chloromethyl)-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESC.C.C.C.C.C.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1ccc(N)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(Cn3ccc(Br)cc3=O)n(C[C@@H]3CCO3)c2c1F.COC(CCl)(OC)OC.O=c1cc(Br)cc[nH]1.[C-]#[N+]c1ccc(COc2cccc(-c3ccn(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)c(=O)c3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccn(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)c(=O)c3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccn(Cc4nc5ccc(C(=O)OCC)c(F)c5n4C[C@@H]4CCO4)c(=O)c3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(Br)n2)c(F)c1
InChIInChI=1S/C33H27F2N5O5.2C31H23F2N5O5.C20H19BrFN3O4.C15H16ClFN2O3.C13H8BrFN2O.C13H17FN2O3.C12H24B2O4.C5H4BrNO.C5H11ClO3.9CH4/c1-3-43-33(42)24-9-10-27-32(31(24)35)40(17-23-12-14-44-23)28(37-27)18-39-13-11-20(15-30(39)41)26-5-4-6-29(38-26)45-19-21-7-8-22(36-2)16-25(21)34;2*1-34-20-6-5-19(23(32)14-20)17-43-27-4-2-3-24(36-27)18-9-11-37(28(39)13-18)16-26-35-25-8-7-22(31(40)41)29(33)30(25)38(26)15-21-10-12-42-21;1-2-28-20(27)14-3-4-15-19(18(14)22)25(10-13-6-8-29-13)16(23-15)11-24-7-5-12(21)9-17(24)26;1-2-21-15(20)10-3-4-11-14(13(10)17)19(12(7-16)18-11)8-9-5-6-22-9;1-16-10-6-5-9(11(15)7-10)8-18-13-4-2-3-12(14)17-13;1-2-18-13(17)9-3-4-10(15)12(11(9)14)16-7-8-5-6-19-8;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-4-1-2-7-5(8)3-4;1-7-5(4-6,8-2)9-3;;;;;;;;;/h4-11,13,15-16,23H,3,12,14,17-19H2,1H3;2*2-9,11,13-14,21H,10,12,15-17H2,(H,40,41);3-5,7,9,13H,2,6,8,10-11H2,1H3;3-4,9H,2,5-8H2,1H3;2-7H,8H2;3-4,8,16H,2,5-7,15H2,1H3;1-8H3;1-3H,(H,7,8);4H2,1-3H3;9*1H4/t23-;2*21-;13-;9-;;8-;;;;;;;;;;;;/m00000.0............/s1
InChIKeyZCBVFOOJVJFORL-FHNAHSDBSA-N
MW3872.08 g/mol
LogP37.91
Rot. Bonds52

About 2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;4-bromo-1H-pyridin-2-one;2-chloro-1,1,1-trimethoxyethane;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-2-oxo-1-pyridinyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 2-(chloromethyl)-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;4-bromo-1H-pyridin-2-one;2-chloro-1,1,1-trimethoxyethane;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-2-oxo-1-pyridinyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 2-(chloromethyl)-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 162078976) has the molecular formula C187H208B2Br3Cl2F10N25O34 and a molecular weight of 3872.08 g/mol. Its IUPAC name is 2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;4-bromo-1H-pyridin-2-one;2-chloro-1,1,1-trimethoxyethane;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-2-oxo-1-pyridinyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 2-(chloromethyl)-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;4-bromo-1H-pyridin-2-one;2-chloro-1,1,1-trimethoxyethane;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-2-oxo-1-pyridinyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 2-(chloromethyl)-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID162078976
Molecular FormulaC187H208B2Br3Cl2F10N25O34
Molecular Weight3872.08 g/mol
Exact Mass3866.23
IUPAC Name2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;4-bromo-1H-pyridin-2-one;2-chloro-1,1,1-trimethoxyethane;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-2-oxo-1-pyridinyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 2-(chloromethyl)-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESC.C.C.C.C.C.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1ccc(N)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(Cn3ccc(Br)cc3=O)n(C[C@@H]3CCO3)c2c1F.COC(CCl)(OC)OC.O=c1cc(Br)cc[nH]1.[C-]#[N+]c1ccc(COc2cccc(-c3ccn(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)c(=O)c3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccn(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)c(=O)c3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccn(Cc4nc5ccc(C(=O)OCC)c(F)c5n4C[C@@H]4CCO4)c(=O)c3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(Br)n2)c(F)c1
InChIInChI=1S/C33H27F2N5O5.2C31H23F2N5O5.C20H19BrFN3O4.C15H16ClFN2O3.C13H8BrFN2O.C13H17FN2O3.C12H24B2O4.C5H4BrNO.C5H11ClO3.9CH4/c1-3-43-33(42)24-9-10-27-32(31(24)35)40(17-23-12-14-44-23)28(37-27)18-39-13-11-20(15-30(39)41)26-5-4-6-29(38-26)45-19-21-7-8-22(36-2)16-25(21)34;2*1-34-20-6-5-19(23(32)14-20)17-43-27-4-2-3-24(36-27)18-9-11-37(28(39)13-18)16-26-35-25-8-7-22(31(40)41)29(33)30(25)38(26)15-21-10-12-42-21;1-2-28-20(27)14-3-4-15-19(18(14)22)25(10-13-6-8-29-13)16(23-15)11-24-7-5-12(21)9-17(24)26;1-2-21-15(20)10-3-4-11-14(13(10)17)19(12(7-16)18-11)8-9-5-6-22-9;1-16-10-6-5-9(11(15)7-10)8-18-13-4-2-3-12(14)17-13;1-2-18-13(17)9-3-4-10(15)12(11(9)14)16-7-8-5-6-19-8;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-4-1-2-7-5(8)3-4;1-7-5(4-6,8-2)9-3;;;;;;;;;/h4-11,13,15-16,23H,3,12,14,17-19H2,1H3;2*2-9,11,13-14,21H,10,12,15-17H2,(H,40,41);3-5,7,9,13H,2,6,8,10-11H2,1H3;3-4,9H,2,5-8H2,1H3;2-7H,8H2;3-4,8,16H,2,5-7,15H2,1H3;1-8H3;1-3H,(H,7,8);4H2,1-3H3;9*1H4/t23-;2*21-;13-;9-;;8-;;;;;;;;;;;;/m00000.0............/s1
InChIKeyZCBVFOOJVJFORL-FHNAHSDBSA-N
XLogP37.91
TPSA653.72 Ų
H-Bond Donors5
H-Bond Acceptors52
Rotatable Bonds52
Heavy Atoms263
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003872.08
LogP ≤ 537.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1052

Analyze 2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;4-bromo-1H-pyridin-2-one;2-chloro-1,1,1-trimethoxyethane;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-2-oxo-1-pyridinyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 2-(chloromethyl)-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;4-bromo-1H-pyridin-2-one;2-chloro-1,1,1-trimethoxyethane;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-2-oxo-1-pyridinyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 2-(chloromethyl)-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;4-bromo-1H-pyridin-2-one;2-chloro-1,1,1-trimethoxyethane;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-2-oxo-1-pyridinyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 2-(chloromethyl)-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 162078976) is 2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;4-bromo-1H-pyridin-2-one;2-chloro-1,1,1-trimethoxyethane;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-2-oxo-1-pyridinyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 2-(chloromethyl)-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;4-bromo-1H-pyridin-2-one;2-chloro-1,1,1-trimethoxyethane;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-2-oxo-1-pyridinyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 2-(chloromethyl)-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;4-bromo-1H-pyridin-2-one;2-chloro-1,1,1-trimethoxyethane;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-2-oxo-1-pyridinyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 2-(chloromethyl)-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.C.C.C.C.C.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1ccc(N)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(Cn3ccc(Br)cc3=O)n(C[C@@H]3CCO3)c2c1F.COC(CCl)(OC)OC.O=c1cc(Br)cc[nH]1.[C-]#[N+]c1ccc(COc2cccc(-c3ccn(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)c(=O)c3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccn(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)c(=O)c3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccn(Cc4nc5ccc(C(=O)OCC)c(F)c5n4C[C@@H]4CCO4)c(=O)c3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(Br)n2)c(F)c1.
What is the InChIKey of 2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;4-bromo-1H-pyridin-2-one;2-chloro-1,1,1-trimethoxyethane;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-2-oxo-1-pyridinyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 2-(chloromethyl)-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is ZCBVFOOJVJFORL-FHNAHSDBSA-N. The full InChI is InChI=1S/C33H27F2N5O5.2C31H23F2N5O5.C20H19BrFN3O4.C15H16ClFN2O3.C13H8BrFN2O.C13H17FN2O3.C12H24B2O4.C5H4BrNO.C5H11ClO3.9CH4/c1-3-43-33(42)24-9-10-27-32(31(24)35)40(17-23-12-14-44-23)28(37-27)18-39-13-11-20(15-30(39)41)26-5-4-6-29(38-26)45-19-21-7-8-22(36-2)16-25(21)34;2*1-34-20-6-5-19(23(32)14-20)17-43-27-4-2-3-24(36-27)18-9-11-37(28(39)13-18)16-26-35-25-8-7-22(31(40)41)29(33)30(25)38(26)15-21-10-12-42-21;1-2-28-20(27)14-3-4-15-19(18(14)22)25(10-13-6-8-29-13)16(23-15)11-24-7-5-12(21)9-17(24)26;1-2-21-15(20)10-3-4-11-14(13(10)17)19(12(7-16)18-11)8-9-5-6-22-9;1-16-10-6-5-9(11(15)7-10)8-18-13-4-2-3-12(14)17-13;1-2-18-13(17)9-3-4-10(15)12(11(9)14)16-7-8-5-6-19-8;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-4-1-2-7-5(8)3-4;1-7-5(4-6,8-2)9-3;;;;;;;;;/h4-11,13,15-16,23H,3,12,14,17-19H2,1H3;2*2-9,11,13-14,21H,10,12,15-17H2,(H,40,41);3-5,7,9,13H,2,6,8,10-11H2,1H3;3-4,9H,2,5-8H2,1H3;2-7H,8H2;3-4,8,16H,2,5-7,15H2,1H3;1-8H3;1-3H,(H,7,8);4H2,1-3H3;9*1H4/t23-;2*21-;13-;9-;;8-;;;;;;;;;;;;/m00000.0............/s1.
What are the key properties of 2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;4-bromo-1H-pyridin-2-one;2-chloro-1,1,1-trimethoxyethane;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-2-oxo-1-pyridinyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 2-(chloromethyl)-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;4-bromo-1H-pyridin-2-one;2-chloro-1,1,1-trimethoxyethane;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-2-oxo-1-pyridinyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 2-(chloromethyl)-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 3872.08 g/mol, XLogP of 37.91, 52 rotatable bonds, 5 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;4-bromo-1H-pyridin-2-one;2-chloro-1,1,1-trimethoxyethane;ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-2-oxo-1-pyridinyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 2-(chloromethyl)-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-oxo-1-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 162078976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).