lithium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxamide;7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;1-(3,4-diamino-5-bromophenyl)ethanone;2,2-difluoroacetic acid;methane;methyl 7-bromo-2-(difluoromethyl)-3H-benzimidazole-5-carboxylate;methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate;pyrimidin-5-ylboronic acid;hydroxide;hydrate

C91H77BBr5Cl3F18LiN19O18 — CID 159895697

About lithium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxamide;7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;1-(3,4-diamino-5-bromophenyl)ethanone;2,2-difluoroacetic acid;methane;methyl 7-bromo-2-(difluoromethyl)-3H-benzimidazole-5-carboxylate;methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate;pyrimidin-5-ylboronic acid;hydroxide;hydrate

lithium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxamide;7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;1-(3,4-diamino-5-bromophenyl)ethanone;2,2-difluoroacetic acid;methane;methyl 7-bromo-2-(difluoromethyl)-3H-benzimidazole-5-carboxylate;methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate;pyrimidin-5-ylboronic acid;hydroxide;hydrate (PubChem CID 159895697) has the molecular formula C91H77BBr5Cl3F18LiN19O18 and a molecular weight of 2590.33 g/mol. Its IUPAC name is lithium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxamide;7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;1-(3,4-diamino-5-bromophenyl)ethanone;2,2-difluoroacetic acid;methane;methyl 7-bromo-2-(difluoromethyl)-3H-benzimidazole-5-carboxylate;methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate;pyrimidin-5-ylboronic acid;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxamide;7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;1-(3,4-diamino-5-bromophenyl)ethanone;2,2-difluoroacetic acid;methane;methyl 7-bromo-2-(difluoromethyl)-3H-benzimidazole-5-carboxylate;methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate;pyrimidin-5-ylboronic acid;hydroxide;hydrate
• PubChem CID: 159895697
• Molecular Formula: C91H77BBr5Cl3F18LiN19O18
• Molecular Weight: 2590.33 g/mol
• Exact Mass: 2583.06
• IUPAC Name: lithium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxamide;7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;1-(3,4-diamino-5-bromophenyl)ethanone;2,2-difluoroacetic acid;methane;methyl 7-bromo-2-(difluoromethyl)-3H-benzimidazole-5-carboxylate;methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate;pyrimidin-5-ylboronic acid;hydroxide;hydrate
• SMILES: C.CC(=O)c1cc(N)c(N)c(Br)c1.COC(=O)c1cc(Br)c2nc(C(F)F)[nH]c2c1.COC(=O)c1cc(Br)c2nc(C(F)F)n(C)c2c1.Cn1c(C(F)F)nc2c(-c3cncnc3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc21.Cn1c(C(F)F)nc2c(Br)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc21.Cn1c(C(F)F)nc2c(Br)cc(C(=O)O)cc21.Nc1ccc(OC(F)(F)Cl)cc1.O.O=C(O)C(F)F.OB(O)c1cncnc1.[Li+].[OH-]
• InChI: InChI=1S/C21H14ClF4N5O2.C17H11BrClF4N3O2.C11H9BrF2N2O2.2C10H7BrF2N2O2.C8H9BrN2O.C7H6ClF2NO.C4H5BN2O2.C2H2F2O2.CH4.Li.2H2O/c1-31-16-7-11(20(32)29-13-2-4-14(5-3-13)33-21(22,25)26)6-15(12-8-27-10-28-9-12)17(16)30-19(31)18(23)24;1-26-12-7-8(6-11(18)13(12)25-15(26)14(20)21)16(27)24-9-2-4-10(5-3-9)28-17(19,22)23;1-16-7-4-5(11(17)18-2)3-6(12)8(7)15-10(16)9(13)14;1-15-6-3-4(10(16)17)2-5(11)7(6)14-9(15)8(12)13;1-17-10(16)4-2-5(11)7-6(3-4)14-9(15-7)8(12)13;1-4(12)5-2-6(9)8(11)7(10)3-5;8-7(9,10)12-6-3-1-5(11)2-4-6;8-5(9)4-1-6-3-7-2-4;3-1(4)2(5)6;;;;/h2-10,18H,1H3,(H,29,32);2-7,14H,1H3,(H,24,27);3-4,9H,1-2H3;2-3,8H,1H3,(H,16,17);2-3,8H,1H3,(H,14,15);2-3H,10-11H2,1H3;1-4H,11H2;1-3,8-9H;1H,(H,5,6);1H4;;2*1H2/q;;;;;;;;;;+1;;/p-1
• InChIKey: KYSUGARNNFGWHL-UHFFFAOYSA-M
• XLogP: 19.55
• TPSA: 561.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2590.33
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxamide;7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;1-(3,4-diamino-5-bromophenyl)ethanone;2,2-difluoroacetic acid;methane;methyl 7-bromo-2-(difluoromethyl)-3H-benzimidazole-5-carboxylate;methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate;pyrimidin-5-ylboronic acid;hydroxide;hydrate?

The IUPAC name of lithium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxamide;7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;1-(3,4-diamino-5-bromophenyl)ethanone;2,2-difluoroacetic acid;methane;methyl 7-bromo-2-(difluoromethyl)-3H-benzimidazole-5-carboxylate;methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate;pyrimidin-5-ylboronic acid;hydroxide;hydrate (CID 159895697) is lithium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxamide;7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;1-(3,4-diamino-5-bromophenyl)ethanone;2,2-difluoroacetic acid;methane;methyl 7-bromo-2-(difluoromethyl)-3H-benzimidazole-5-carboxylate;methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate;pyrimidin-5-ylboronic acid;hydroxide;hydrate.

What is the SMILES notation for lithium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxamide;7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;1-(3,4-diamino-5-bromophenyl)ethanone;2,2-difluoroacetic acid;methane;methyl 7-bromo-2-(difluoromethyl)-3H-benzimidazole-5-carboxylate;methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate;pyrimidin-5-ylboronic acid;hydroxide;hydrate?

The canonical SMILES for lithium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxamide;7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;1-(3,4-diamino-5-bromophenyl)ethanone;2,2-difluoroacetic acid;methane;methyl 7-bromo-2-(difluoromethyl)-3H-benzimidazole-5-carboxylate;methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate;pyrimidin-5-ylboronic acid;hydroxide;hydrate is C.CC(=O)c1cc(N)c(N)c(Br)c1.COC(=O)c1cc(Br)c2nc(C(F)F)[nH]c2c1.COC(=O)c1cc(Br)c2nc(C(F)F)n(C)c2c1.Cn1c(C(F)F)nc2c(-c3cncnc3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc21.Cn1c(C(F)F)nc2c(Br)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc21.Cn1c(C(F)F)nc2c(Br)cc(C(=O)O)cc21.Nc1ccc(OC(F)(F)Cl)cc1.O.O=C(O)C(F)F.OB(O)c1cncnc1.[Li+].[OH-].

What is the InChIKey of lithium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxamide;7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;1-(3,4-diamino-5-bromophenyl)ethanone;2,2-difluoroacetic acid;methane;methyl 7-bromo-2-(difluoromethyl)-3H-benzimidazole-5-carboxylate;methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate;pyrimidin-5-ylboronic acid;hydroxide;hydrate?

The InChIKey is KYSUGARNNFGWHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H14ClF4N5O2.C17H11BrClF4N3O2.C11H9BrF2N2O2.2C10H7BrF2N2O2.C8H9BrN2O.C7H6ClF2NO.C4H5BN2O2.C2H2F2O2.CH4.Li.2H2O/c1-31-16-7-11(20(32)29-13-2-4-14(5-3-13)33-21(22,25)26)6-15(12-8-27-10-28-9-12)17(16)30-19(31)18(23)24;1-26-12-7-8(6-11(18)13(12)25-15(26)14(20)21)16(27)24-9-2-4-10(5-3-9)28-17(19,22)23;1-16-7-4-5(11(17)18-2)3-6(12)8(7)15-10(16)9(13)14;1-15-6-3-4(10(16)17)2-5(11)7(6)14-9(15)8(12)13;1-17-10(16)4-2-5(11)7-6(3-4)14-9(15-7)8(12)13;1-4(12)5-2-6(9)8(11)7(10)3-5;8-7(9,10)12-6-3-1-5(11)2-4-6;8-5(9)4-1-6-3-7-2-4;3-1(4)2(5)6;;;;/h2-10,18H,1H3,(H,29,32);2-7,14H,1H3,(H,24,27);3-4,9H,1-2H3;2-3,8H,1H3,(H,16,17);2-3,8H,1H3,(H,14,15);2-3H,10-11H2,1H3;1-4H,11H2;1-3,8-9H;1H,(H,5,6);1H4;;2*1H2/q;;;;;;;;;;+1;;/p-1.

What are the key properties of lithium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxamide;7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;1-(3,4-diamino-5-bromophenyl)ethanone;2,2-difluoroacetic acid;methane;methyl 7-bromo-2-(difluoromethyl)-3H-benzimidazole-5-carboxylate;methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate;pyrimidin-5-ylboronic acid;hydroxide;hydrate?

lithium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxamide;7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;1-(3,4-diamino-5-bromophenyl)ethanone;2,2-difluoroacetic acid;methane;methyl 7-bromo-2-(difluoromethyl)-3H-benzimidazole-5-carboxylate;methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate;pyrimidin-5-ylboronic acid;hydroxide;hydrate has a molecular weight of 2590.33 g/mol, XLogP of 19.55, 22 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxamide;7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;1-(3,4-diamino-5-bromophenyl)ethanone;2,2-difluoroacetic acid;methane;methyl 7-bromo-2-(difluoromethyl)-3H-benzimidazole-5-carboxylate;methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate;pyrimidin-5-ylboronic acid;hydroxide;hydrate is sourced from PubChem (CID 159895697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).