2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methane;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohexyl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate

C115H143BBrCl3F12N6O25S3 — CID 158319926

About 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methane;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohexyl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate

2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methane;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohexyl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 158319926) has the molecular formula C115H143BBrCl3F12N6O25S3 and a molecular weight of 2530.68 g/mol. Its IUPAC name is 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methane;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohexyl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methane;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohexyl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate
• PubChem CID: 158319926
• Molecular Formula: C115H143BBrCl3F12N6O25S3
• Molecular Weight: 2530.68 g/mol
• Exact Mass: 2526.74
• IUPAC Name: 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methane;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohexyl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate
• SMILES: C.COC(=O)CC1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.COC(=O)CC1CC=C(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.COC(=O)CC1CCC(=O)CC1.COC(=O)CC1CCC(OS(=O)(=O)C(F)(F)F)CC1.Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1.Fc1cc(Cl)ccc1COc1cccc(Br)n1.O=C(O)c1ccc2nc(CC3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[H][H]
• InChI: InChI=1S/C31H31ClFN3O4.C21H21ClFNO3.C15H25BO4.C14H23N.C12H8BrClFNO.C10H15F3O5S.C9H14O3.C2F6O5S2.CH4.H2/c32-23-10-8-22(25(33)16-23)18-40-30-3-1-2-26(35-30)20-6-4-19(5-7-20)14-29-34-27-11-9-21(31(37)38)15-28(27)36(29)17-24-12-13-39-24;1-26-21(25)11-14-5-7-15(8-6-14)19-3-2-4-20(24-19)27-13-16-9-10-17(22)12-18(16)23;1-14(2)15(3,4)20-16(19-14)12-8-6-11(7-9-12)10-13(17)18-5;1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;13-11-2-1-3-12(16-11)17-7-8-4-5-9(14)6-10(8)15;1-17-9(14)6-7-2-4-8(5-3-7)18-19(15,16)10(11,12)13;1-12-9(11)6-7-2-4-8(10)5-3-7;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;/h1-3,8-11,15-16,19-20,24H,4-7,12-14,17-18H2,(H,37,38);2-4,7,9-10,12,14H,5-6,8,11,13H2,1H3;8,11H,6-7,9-10H2,1-5H3;8-9H,1-7H3;1-6H,7H2;7-8H,2-6H2,1H3;7H,2-6H2,1H3;;1H4;1H/t19?,20?,24-;;;;;;;;;/m0........./s1
• InChIKey: GOSKLEOWLPITME-XXEZVOBWSA-N
• XLogP: 27.98
• TPSA: 405.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2530.68
LogP ≤ 5	27.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methane;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohexyl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate?

The IUPAC name of 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methane;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohexyl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 158319926) is 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methane;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohexyl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate.

What is the SMILES notation for 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methane;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohexyl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate?

The canonical SMILES for 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methane;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohexyl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate is C.COC(=O)CC1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.COC(=O)CC1CC=C(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.COC(=O)CC1CCC(=O)CC1.COC(=O)CC1CCC(OS(=O)(=O)C(F)(F)F)CC1.Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1.Fc1cc(Cl)ccc1COc1cccc(Br)n1.O=C(O)c1ccc2nc(CC3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[H][H].

What is the InChIKey of 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methane;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohexyl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate?

The InChIKey is GOSKLEOWLPITME-XXEZVOBWSA-N. The full InChI is InChI=1S/C31H31ClFN3O4.C21H21ClFNO3.C15H25BO4.C14H23N.C12H8BrClFNO.C10H15F3O5S.C9H14O3.C2F6O5S2.CH4.H2/c32-23-10-8-22(25(33)16-23)18-40-30-3-1-2-26(35-30)20-6-4-19(5-7-20)14-29-34-27-11-9-21(31(37)38)15-28(27)36(29)17-24-12-13-39-24;1-26-21(25)11-14-5-7-15(8-6-14)19-3-2-4-20(24-19)27-13-16-9-10-17(22)12-18(16)23;1-14(2)15(3,4)20-16(19-14)12-8-6-11(7-9-12)10-13(17)18-5;1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;13-11-2-1-3-12(16-11)17-7-8-4-5-9(14)6-10(8)15;1-17-9(14)6-7-2-4-8(5-3-7)18-19(15,16)10(11,12)13;1-12-9(11)6-7-2-4-8(10)5-3-7;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;/h1-3,8-11,15-16,19-20,24H,4-7,12-14,17-18H2,(H,37,38);2-4,7,9-10,12,14H,5-6,8,11,13H2,1H3;8,11H,6-7,9-10H2,1-5H3;8-9H,1-7H3;1-6H,7H2;7-8H,2-6H2,1H3;7H,2-6H2,1H3;;1H4;1H/t19?,20?,24-;;;;;;;;;/m0........./s1.

What are the key properties of 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methane;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohexyl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate?

2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methane;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohexyl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 2530.68 g/mol, XLogP of 27.98, 29 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methane;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohexyl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 158319926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).