potassium;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanolate;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate

C87H85Br4F8KN16O12 — CID 157090526

IUPACpotassium;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanolate;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate
SMILESCC(C)(C)OCCON.COC(=O)c1cc2c(ncn2C)c(F)c1Cc1ccc(Br)cc1F.Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C(=O)NOCCOC(C)(C)C)cc21.Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C(=O)O)cc21.Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C([O-])n3ccnc3)cc21.O.O=C(n1ccnc1)n1ccnc1.[K+]
InChIInChI=1S/C22H24BrF2N3O3.C19H14BrF2N4O.C17H13BrF2N2O2.C16H11BrF2N2O2.C7H6N4O.C6H15NO2.K.H2O/c1-22(2,3)30-7-8-31-27-21(29)16-11-18-20(26-12-28(18)4)19(25)15(16)9-13-5-6-14(23)10-17(13)24;1-25-10-24-18-16(25)8-14(19(27)26-5-4-23-9-26)13(17(18)22)6-11-2-3-12(20)7-15(11)21;1-22-8-21-16-14(22)7-12(17(23)24-2)11(15(16)20)5-9-3-4-10(18)6-13(9)19;1-21-7-20-15-13(21)6-11(16(22)23)10(14(15)19)4-8-2-3-9(17)5-12(8)18;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-6(2,3)8-4-5-9-7;;/h5-6,10-12H,7-9H2,1-4H3,(H,27,29);2-5,7-10,19H,6H2,1H3;3-4,6-8H,5H2,1-2H3;2-3,5-7H,4H2,1H3,(H,22,23);1-6H;4-5,7H2,1-3H3;;1H2/q;-1;;;;;+1;
InChIKeyBRIAGTVBESGPEG-UHFFFAOYSA-N
MW2057.43 g/mol
LogP13.35
Rot. Bonds20

About potassium;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanolate;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate

potassium;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanolate;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate (PubChem CID 157090526) has the molecular formula C87H85Br4F8KN16O12 and a molecular weight of 2057.43 g/mol. Its IUPAC name is potassium;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanolate;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate.

Molecular Properties

Compound Namepotassium;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanolate;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate
PubChem CID157090526
Molecular FormulaC87H85Br4F8KN16O12
Molecular Weight2057.43 g/mol
Exact Mass2052.28
IUPAC Namepotassium;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanolate;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate
SMILESCC(C)(C)OCCON.COC(=O)c1cc2c(ncn2C)c(F)c1Cc1ccc(Br)cc1F.Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C(=O)NOCCOC(C)(C)C)cc21.Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C(=O)O)cc21.Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C([O-])n3ccnc3)cc21.O.O=C(n1ccnc1)n1ccnc1.[K+]
InChIInChI=1S/C22H24BrF2N3O3.C19H14BrF2N4O.C17H13BrF2N2O2.C16H11BrF2N2O2.C7H6N4O.C6H15NO2.K.H2O/c1-22(2,3)30-7-8-31-27-21(29)16-11-18-20(26-12-28(18)4)19(25)15(16)9-13-5-6-14(23)10-17(13)24;1-25-10-24-18-16(25)8-14(19(27)26-5-4-23-9-26)13(17(18)22)6-11-2-3-12(20)7-15(11)21;1-22-8-21-16-14(22)7-12(17(23)24-2)11(15(16)20)5-9-3-4-10(18)6-13(9)19;1-21-7-20-15-13(21)6-11(16(22)23)10(14(15)19)4-8-2-3-9(17)5-12(8)18;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-6(2,3)8-4-5-9-7;;/h5-6,10-12H,7-9H2,1-4H3,(H,27,29);2-5,7-10,19H,6H2,1H3;3-4,6-8H,5H2,1-2H3;2-3,5-7H,4H2,1H3,(H,22,23);1-6H;4-5,7H2,1-3H3;;1H2/q;-1;;;;;+1;
InChIKeyBRIAGTVBESGPEG-UHFFFAOYSA-N
XLogP13.35
TPSA352.01 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002057.43
LogP ≤ 513.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze potassium;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanolate;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanolate;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate?
The IUPAC name of potassium;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanolate;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate (CID 157090526) is potassium;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanolate;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate.
What is the SMILES notation for potassium;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanolate;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate?
The canonical SMILES for potassium;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanolate;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate is CC(C)(C)OCCON.COC(=O)c1cc2c(ncn2C)c(F)c1Cc1ccc(Br)cc1F.Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C(=O)NOCCOC(C)(C)C)cc21.Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C(=O)O)cc21.Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C([O-])n3ccnc3)cc21.O.O=C(n1ccnc1)n1ccnc1.[K+].
What is the InChIKey of potassium;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanolate;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate?
The InChIKey is BRIAGTVBESGPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF2N3O3.C19H14BrF2N4O.C17H13BrF2N2O2.C16H11BrF2N2O2.C7H6N4O.C6H15NO2.K.H2O/c1-22(2,3)30-7-8-31-27-21(29)16-11-18-20(26-12-28(18)4)19(25)15(16)9-13-5-6-14(23)10-17(13)24;1-25-10-24-18-16(25)8-14(19(27)26-5-4-23-9-26)13(17(18)22)6-11-2-3-12(20)7-15(11)21;1-22-8-21-16-14(22)7-12(17(23)24-2)11(15(16)20)5-9-3-4-10(18)6-13(9)19;1-21-7-20-15-13(21)6-11(16(22)23)10(14(15)19)4-8-2-3-9(17)5-12(8)18;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-6(2,3)8-4-5-9-7;;/h5-6,10-12H,7-9H2,1-4H3,(H,27,29);2-5,7-10,19H,6H2,1H3;3-4,6-8H,5H2,1-2H3;2-3,5-7H,4H2,1H3,(H,22,23);1-6H;4-5,7H2,1-3H3;;1H2/q;-1;;;;;+1;.
What are the key properties of potassium;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanolate;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate?
potassium;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanolate;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate has a molecular weight of 2057.43 g/mol, XLogP of 13.35, 20 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanolate;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate is sourced from PubChem (CID 157090526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).