2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;2-(4-bromo-3-fluorophenyl)acetic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;ethyl 4-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C214H200B3Br4F18N21O34 — CID 161343262

IUPAC2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;2-(4-bromo-3-fluorophenyl)acetic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;ethyl 4-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1ccc(N)c(CC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc(NC(=O)Cc2ccc(Br)c(F)c2)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc2nc(Cc3ccc(B4OC(C)(C)C(C)(C)O4)c(F)c3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(Cc3ccc(Br)c(F)c3)n(C[C@@H]3CCO3)c2c1F.O=C(O)Cc1ccc(Br)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)cc3F)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)cc3F)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)OCC)c(F)c5n4C[C@@H]4CCO4)cc3F)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(Br)n2)c(F)c1
InChIInChI=1S/C34H27F3N4O4.2C32H23F3N4O4.C27H31BF2N2O5.C21H21BrF2N2O4.C21H19BrF2N2O3.C14H18FNO3.C13H8BrFN2O.C12H24B2O4.C8H6BrFO2/c1-3-43-34(42)25-11-12-29-33(32(25)37)41(18-23-13-14-44-23)30(39-29)16-20-7-10-24(27(36)15-20)28-5-4-6-31(40-28)45-19-21-8-9-22(38-2)17-26(21)35;2*1-36-20-7-6-19(24(33)15-20)17-43-29-4-2-3-26(38-29)22-8-5-18(13-25(22)34)14-28-37-27-10-9-23(32(40)41)30(35)31(27)39(28)16-21-11-12-42-21;1-6-34-25(33)18-8-10-21-24(23(18)30)32(15-17-11-12-35-17)22(31-21)14-16-7-9-19(20(29)13-16)28-36-26(2,3)27(4,5)37-28;1-2-29-21(28)14-4-6-17(20(19(14)24)25-11-13-7-8-30-13)26-18(27)10-12-3-5-15(22)16(23)9-12;1-2-28-21(27)14-4-6-17-20(19(14)24)26(11-13-7-8-29-13)18(25-17)10-12-3-5-15(22)16(23)9-12;1-2-18-14(17)11-5-6-12(16)10(13(11)15)4-3-9-7-8-19-9;1-16-10-6-5-9(11(15)7-10)8-18-13-4-2-3-12(14)17-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-6-2-1-5(3-7(6)10)4-8(11)12/h4-12,15,17,23H,3,13-14,16,18-19H2,1H3;2*2-10,13,15,21H,11-12,14,16-17H2,(H,40,41);7-10,13,17H,6,11-12,14-15H2,1-5H3;3-6,9,13,25H,2,7-8,10-11H2,1H3,(H,26,27);3-6,9,13H,2,7-8,10-11H2,1H3;5-6,9H,2-4,7-8,16H2,1H3;2-7H,8H2;1-8H3;1-3H,4H2,(H,11,12)/t23-;2*21-;17-;2*13-;9-;;;/m0000001.../s1
InChIKeyVMYNAGRUFXIKPV-REXXIDILSA-N
MW4304.08 g/mol
LogP44.62
Rot. Bonds60

About 2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;2-(4-bromo-3-fluorophenyl)acetic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;ethyl 4-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);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;2-(4-bromo-3-fluorophenyl)acetic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;ethyl 4-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161343262) has the molecular formula C214H200B3Br4F18N21O34 and a molecular weight of 4304.08 g/mol. Its IUPAC name is 2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;2-(4-bromo-3-fluorophenyl)acetic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;ethyl 4-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);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;2-(4-bromo-3-fluorophenyl)acetic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;ethyl 4-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID161343262
Molecular FormulaC214H200B3Br4F18N21O34
Molecular Weight4304.08 g/mol
Exact Mass4298.13
IUPAC Name2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;2-(4-bromo-3-fluorophenyl)acetic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;ethyl 4-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1ccc(N)c(CC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc(NC(=O)Cc2ccc(Br)c(F)c2)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc2nc(Cc3ccc(B4OC(C)(C)C(C)(C)O4)c(F)c3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(Cc3ccc(Br)c(F)c3)n(C[C@@H]3CCO3)c2c1F.O=C(O)Cc1ccc(Br)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)cc3F)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)cc3F)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)OCC)c(F)c5n4C[C@@H]4CCO4)cc3F)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(Br)n2)c(F)c1
InChIInChI=1S/C34H27F3N4O4.2C32H23F3N4O4.C27H31BF2N2O5.C21H21BrF2N2O4.C21H19BrF2N2O3.C14H18FNO3.C13H8BrFN2O.C12H24B2O4.C8H6BrFO2/c1-3-43-34(42)25-11-12-29-33(32(25)37)41(18-23-13-14-44-23)30(39-29)16-20-7-10-24(27(36)15-20)28-5-4-6-31(40-28)45-19-21-8-9-22(38-2)17-26(21)35;2*1-36-20-7-6-19(24(33)15-20)17-43-29-4-2-3-26(38-29)22-8-5-18(13-25(22)34)14-28-37-27-10-9-23(32(40)41)30(35)31(27)39(28)16-21-11-12-42-21;1-6-34-25(33)18-8-10-21-24(23(18)30)32(15-17-11-12-35-17)22(31-21)14-16-7-9-19(20(29)13-16)28-36-26(2,3)27(4,5)37-28;1-2-29-21(28)14-4-6-17(20(19(14)24)25-11-13-7-8-30-13)26-18(27)10-12-3-5-15(22)16(23)9-12;1-2-28-21(27)14-4-6-17-20(19(14)24)26(11-13-7-8-29-13)18(25-17)10-12-3-5-15(22)16(23)9-12;1-2-18-14(17)11-5-6-12(16)10(13(11)15)4-3-9-7-8-19-9;1-16-10-6-5-9(11(15)7-10)8-18-13-4-2-3-12(14)17-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-6-2-1-5(3-7(6)10)4-8(11)12/h4-12,15,17,23H,3,13-14,16,18-19H2,1H3;2*2-10,13,15,21H,11-12,14,16-17H2,(H,40,41);7-10,13,17H,6,11-12,14-15H2,1-5H3;3-6,9,13,25H,2,7-8,10-11H2,1H3,(H,26,27);3-6,9,13H,2,7-8,10-11H2,1H3;5-6,9H,2-4,7-8,16H2,1H3;2-7H,8H2;1-8H3;1-3H,4H2,(H,11,12)/t23-;2*21-;17-;2*13-;9-;;;/m0000001.../s1
InChIKeyVMYNAGRUFXIKPV-REXXIDILSA-N
XLogP44.62
TPSA625.56 Ų
H-Bond Donors6
H-Bond Acceptors47
Rotatable Bonds60
Heavy Atoms294
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004304.08
LogP ≤ 544.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1047

Analyze 2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;2-(4-bromo-3-fluorophenyl)acetic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;ethyl 4-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);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;2-(4-bromo-3-fluorophenyl)acetic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;ethyl 4-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);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;2-(4-bromo-3-fluorophenyl)acetic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;ethyl 4-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161343262) is 2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;2-(4-bromo-3-fluorophenyl)acetic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;ethyl 4-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);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;2-(4-bromo-3-fluorophenyl)acetic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;ethyl 4-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);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;2-(4-bromo-3-fluorophenyl)acetic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;ethyl 4-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1ccc(N)c(CC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc(NC(=O)Cc2ccc(Br)c(F)c2)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc2nc(Cc3ccc(B4OC(C)(C)C(C)(C)O4)c(F)c3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(Cc3ccc(Br)c(F)c3)n(C[C@@H]3CCO3)c2c1F.O=C(O)Cc1ccc(Br)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)cc3F)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)cc3F)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)OCC)c(F)c5n4C[C@@H]4CCO4)cc3F)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;2-(4-bromo-3-fluorophenyl)acetic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;ethyl 4-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is VMYNAGRUFXIKPV-REXXIDILSA-N. The full InChI is InChI=1S/C34H27F3N4O4.2C32H23F3N4O4.C27H31BF2N2O5.C21H21BrF2N2O4.C21H19BrF2N2O3.C14H18FNO3.C13H8BrFN2O.C12H24B2O4.C8H6BrFO2/c1-3-43-34(42)25-11-12-29-33(32(25)37)41(18-23-13-14-44-23)30(39-29)16-20-7-10-24(27(36)15-20)28-5-4-6-31(40-28)45-19-21-8-9-22(38-2)17-26(21)35;2*1-36-20-7-6-19(24(33)15-20)17-43-29-4-2-3-26(38-29)22-8-5-18(13-25(22)34)14-28-37-27-10-9-23(32(40)41)30(35)31(27)39(28)16-21-11-12-42-21;1-6-34-25(33)18-8-10-21-24(23(18)30)32(15-17-11-12-35-17)22(31-21)14-16-7-9-19(20(29)13-16)28-36-26(2,3)27(4,5)37-28;1-2-29-21(28)14-4-6-17(20(19(14)24)25-11-13-7-8-30-13)26-18(27)10-12-3-5-15(22)16(23)9-12;1-2-28-21(27)14-4-6-17-20(19(14)24)26(11-13-7-8-29-13)18(25-17)10-12-3-5-15(22)16(23)9-12;1-2-18-14(17)11-5-6-12(16)10(13(11)15)4-3-9-7-8-19-9;1-16-10-6-5-9(11(15)7-10)8-18-13-4-2-3-12(14)17-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-6-2-1-5(3-7(6)10)4-8(11)12/h4-12,15,17,23H,3,13-14,16,18-19H2,1H3;2*2-10,13,15,21H,11-12,14,16-17H2,(H,40,41);7-10,13,17H,6,11-12,14-15H2,1-5H3;3-6,9,13,25H,2,7-8,10-11H2,1H3,(H,26,27);3-6,9,13H,2,7-8,10-11H2,1H3;5-6,9H,2-4,7-8,16H2,1H3;2-7H,8H2;1-8H3;1-3H,4H2,(H,11,12)/t23-;2*21-;17-;2*13-;9-;;;/m0000001.../s1.
What are the key properties of 2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;2-(4-bromo-3-fluorophenyl)acetic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;ethyl 4-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);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;2-(4-bromo-3-fluorophenyl)acetic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;ethyl 4-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);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 4304.08 g/mol, XLogP of 44.62, 60 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine;2-(4-bromo-3-fluorophenyl)acetic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;ethyl 4-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;bis(4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);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 161343262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).