sodium;7-bromo-4-chloro-3-ethylimidazo[4,5-c]pyridine;7-bromo-4-chloro-3H-imidazo[4,5-c]pyridine;7-bromo-3,5-dihydroimidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-5H-imidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-4-methoxyimidazo[4,5-c]pyridine;2,5-dibromopyridine-3,4-diamine;formic acid;iodoethane;methane;methanol;methanolate;phosphoryl trichloride;[4-(trifluoromethoxy)phenyl]boronic acid

C57H69BBr7Cl5F3IN18NaO11P — CID 158558229

IUPACsodium;7-bromo-4-chloro-3-ethylimidazo[4,5-c]pyridine;7-bromo-4-chloro-3H-imidazo[4,5-c]pyridine;7-bromo-3,5-dihydroimidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-5H-imidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-4-methoxyimidazo[4,5-c]pyridine;2,5-dibromopyridine-3,4-diamine;formic acid;iodoethane;methane;methanol;methanolate;phosphoryl trichloride;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESC.C.C.CCI.CCn1cnc2c(Br)c[nH]c(=O)c21.CCn1cnc2c(Br)cnc(Cl)c21.CCn1cnc2c(Br)cnc(OC)c21.CO.C[O-].Clc1ncc(Br)c2nc[nH]c12.Nc1c(Br)cnc(Br)c1N.O=CO.O=P(Cl)(Cl)Cl.O=c1[nH]cc(Br)c2nc[nH]c12.OB(O)c1ccc(OC(F)(F)F)cc1.[Na+]
InChIInChI=1S/C9H10BrN3O.C8H7BrClN3.C8H8BrN3O.C7H6BF3O3.C6H3BrClN3.C6H4BrN3O.C5H5Br2N3.C2H5I.CH2O2.CH4O.CH3O.3CH4.Cl3OP.Na/c1-3-13-5-12-7-6(10)4-11-9(14-2)8(7)13;1-2-13-4-12-6-5(9)3-11-8(10)7(6)13;1-2-12-4-11-6-5(9)3-10-8(13)7(6)12;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;7-3-1-9-6(8)5-4(3)10-2-11-5;7-3-1-8-6(11)5-4(3)9-2-10-5;6-2-1-10-5(7)4(9)3(2)8;1-2-3;2-1-3;2*1-2;;;;1-5(2,3)4;/h4-5H,3H2,1-2H3;3-4H,2H2,1H3;3-4H,2H2,1H3,(H,10,13);1-4,12-13H;1-2H,(H,10,11);1-2H,(H,8,11)(H,9,10);1H,9H2,(H2,8,10);2H2,1H3;1H,(H,2,3);2H,1H3;1H3;3*1H4;;/q;;;;;;;;;;-1;;;;;+1
InChIKeyHQOCZMHNHRPYIP-UHFFFAOYSA-N
MW2167.56 g/mol
LogP13.47
Rot. Bonds6

About sodium;7-bromo-4-chloro-3-ethylimidazo[4,5-c]pyridine;7-bromo-4-chloro-3H-imidazo[4,5-c]pyridine;7-bromo-3,5-dihydroimidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-5H-imidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-4-methoxyimidazo[4,5-c]pyridine;2,5-dibromopyridine-3,4-diamine;formic acid;iodoethane;methane;methanol;methanolate;phosphoryl trichloride;[4-(trifluoromethoxy)phenyl]boronic acid

sodium;7-bromo-4-chloro-3-ethylimidazo[4,5-c]pyridine;7-bromo-4-chloro-3H-imidazo[4,5-c]pyridine;7-bromo-3,5-dihydroimidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-5H-imidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-4-methoxyimidazo[4,5-c]pyridine;2,5-dibromopyridine-3,4-diamine;formic acid;iodoethane;methane;methanol;methanolate;phosphoryl trichloride;[4-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 158558229) has the molecular formula C57H69BBr7Cl5F3IN18NaO11P and a molecular weight of 2167.56 g/mol. Its IUPAC name is sodium;7-bromo-4-chloro-3-ethylimidazo[4,5-c]pyridine;7-bromo-4-chloro-3H-imidazo[4,5-c]pyridine;7-bromo-3,5-dihydroimidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-5H-imidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-4-methoxyimidazo[4,5-c]pyridine;2,5-dibromopyridine-3,4-diamine;formic acid;iodoethane;methane;methanol;methanolate;phosphoryl trichloride;[4-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Namesodium;7-bromo-4-chloro-3-ethylimidazo[4,5-c]pyridine;7-bromo-4-chloro-3H-imidazo[4,5-c]pyridine;7-bromo-3,5-dihydroimidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-5H-imidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-4-methoxyimidazo[4,5-c]pyridine;2,5-dibromopyridine-3,4-diamine;formic acid;iodoethane;methane;methanol;methanolate;phosphoryl trichloride;[4-(trifluoromethoxy)phenyl]boronic acid
PubChem CID158558229
Molecular FormulaC57H69BBr7Cl5F3IN18NaO11P
Molecular Weight2167.56 g/mol
Exact Mass2157.68
IUPAC Namesodium;7-bromo-4-chloro-3-ethylimidazo[4,5-c]pyridine;7-bromo-4-chloro-3H-imidazo[4,5-c]pyridine;7-bromo-3,5-dihydroimidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-5H-imidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-4-methoxyimidazo[4,5-c]pyridine;2,5-dibromopyridine-3,4-diamine;formic acid;iodoethane;methane;methanol;methanolate;phosphoryl trichloride;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESC.C.C.CCI.CCn1cnc2c(Br)c[nH]c(=O)c21.CCn1cnc2c(Br)cnc(Cl)c21.CCn1cnc2c(Br)cnc(OC)c21.CO.C[O-].Clc1ncc(Br)c2nc[nH]c12.Nc1c(Br)cnc(Br)c1N.O=CO.O=P(Cl)(Cl)Cl.O=c1[nH]cc(Br)c2nc[nH]c12.OB(O)c1ccc(OC(F)(F)F)cc1.[Na+]
InChIInChI=1S/C9H10BrN3O.C8H7BrClN3.C8H8BrN3O.C7H6BF3O3.C6H3BrClN3.C6H4BrN3O.C5H5Br2N3.C2H5I.CH2O2.CH4O.CH3O.3CH4.Cl3OP.Na/c1-3-13-5-12-7-6(10)4-11-9(14-2)8(7)13;1-2-13-4-12-6-5(9)3-11-8(10)7(6)13;1-2-12-4-11-6-5(9)3-10-8(13)7(6)12;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;7-3-1-9-6(8)5-4(3)10-2-11-5;7-3-1-8-6(11)5-4(3)9-2-10-5;6-2-1-10-5(7)4(9)3(2)8;1-2-3;2-1-3;2*1-2;;;;1-5(2,3)4;/h4-5H,3H2,1-2H3;3-4H,2H2,1H3;3-4H,2H2,1H3,(H,10,13);1-4,12-13H;1-2H,(H,10,11);1-2H,(H,8,11)(H,9,10);1H,9H2,(H2,8,10);2H2,1H3;1H,(H,2,3);2H,1H3;1H3;3*1H4;;/q;;;;;;;;;;-1;;;;;+1
InChIKeyHQOCZMHNHRPYIP-UHFFFAOYSA-N
XLogP13.47
TPSA436.72 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002167.56
LogP ≤ 513.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze sodium;7-bromo-4-chloro-3-ethylimidazo[4,5-c]pyridine;7-bromo-4-chloro-3H-imidazo[4,5-c]pyridine;7-bromo-3,5-dihydroimidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-5H-imidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-4-methoxyimidazo[4,5-c]pyridine;2,5-dibromopyridine-3,4-diamine;formic acid;iodoethane;methane;methanol;methanolate;phosphoryl trichloride;[4-(trifluoromethoxy)phenyl]boronic acid with MolForge

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Related Compounds

N-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;1-benzyl-7-bromo-5-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridin-4-one;1-benzyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridin-4-one;5-bromo-2,4-dichloro-3-nitropyridine;deuterio(fluoro)methane;formic acid;methane;7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-3H-imidazo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid
CID 159521037
N-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;3-benzyl-4-bromo-6-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[2,3-c]pyridin-7-one;5-bromo-2-chloropyridine-3,4-diamine;deuterio(fluoro)methane;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid
CID 160670624
4-bromoaniline;ethane;[4-(trifluoromethoxy)phenyl]boronic acid
CID 142617993
[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid
CID 167651504
[4-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid
CID 169006274
2-amino-1,7-dihydropurin-6-one;2-amino-7-ethyl-1H-purin-6-one
CID 160674517
8-bromo-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;8-bromo-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one;ethyl 2,6-dimethylpyridine-3-carboxylate;ethyl 3-oxobutanoate;(4-fluorophenyl)boronic acid;8-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;iodomethane;methane;(E)-pent-3-en-2-one;[4-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one
CID 157075363
[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid
CID 169006312
ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
CID 66777939
5-bromo-3-(difluoromethyl)-2-(trifluoromethoxy)pyridin-4-amine
CID 118822184
7-bromo-1-methyl-5H-imidazo[4,5-c]pyridin-4-one
CID 915511
6-[4-(trifluoromethoxy)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136941685

Frequently Asked Questions

What is the IUPAC name of sodium;7-bromo-4-chloro-3-ethylimidazo[4,5-c]pyridine;7-bromo-4-chloro-3H-imidazo[4,5-c]pyridine;7-bromo-3,5-dihydroimidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-5H-imidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-4-methoxyimidazo[4,5-c]pyridine;2,5-dibromopyridine-3,4-diamine;formic acid;iodoethane;methane;methanol;methanolate;phosphoryl trichloride;[4-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of sodium;7-bromo-4-chloro-3-ethylimidazo[4,5-c]pyridine;7-bromo-4-chloro-3H-imidazo[4,5-c]pyridine;7-bromo-3,5-dihydroimidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-5H-imidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-4-methoxyimidazo[4,5-c]pyridine;2,5-dibromopyridine-3,4-diamine;formic acid;iodoethane;methane;methanol;methanolate;phosphoryl trichloride;[4-(trifluoromethoxy)phenyl]boronic acid (CID 158558229) is sodium;7-bromo-4-chloro-3-ethylimidazo[4,5-c]pyridine;7-bromo-4-chloro-3H-imidazo[4,5-c]pyridine;7-bromo-3,5-dihydroimidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-5H-imidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-4-methoxyimidazo[4,5-c]pyridine;2,5-dibromopyridine-3,4-diamine;formic acid;iodoethane;methane;methanol;methanolate;phosphoryl trichloride;[4-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for sodium;7-bromo-4-chloro-3-ethylimidazo[4,5-c]pyridine;7-bromo-4-chloro-3H-imidazo[4,5-c]pyridine;7-bromo-3,5-dihydroimidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-5H-imidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-4-methoxyimidazo[4,5-c]pyridine;2,5-dibromopyridine-3,4-diamine;formic acid;iodoethane;methane;methanol;methanolate;phosphoryl trichloride;[4-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for sodium;7-bromo-4-chloro-3-ethylimidazo[4,5-c]pyridine;7-bromo-4-chloro-3H-imidazo[4,5-c]pyridine;7-bromo-3,5-dihydroimidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-5H-imidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-4-methoxyimidazo[4,5-c]pyridine;2,5-dibromopyridine-3,4-diamine;formic acid;iodoethane;methane;methanol;methanolate;phosphoryl trichloride;[4-(trifluoromethoxy)phenyl]boronic acid is C.C.C.CCI.CCn1cnc2c(Br)c[nH]c(=O)c21.CCn1cnc2c(Br)cnc(Cl)c21.CCn1cnc2c(Br)cnc(OC)c21.CO.C[O-].Clc1ncc(Br)c2nc[nH]c12.Nc1c(Br)cnc(Br)c1N.O=CO.O=P(Cl)(Cl)Cl.O=c1[nH]cc(Br)c2nc[nH]c12.OB(O)c1ccc(OC(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium;7-bromo-4-chloro-3-ethylimidazo[4,5-c]pyridine;7-bromo-4-chloro-3H-imidazo[4,5-c]pyridine;7-bromo-3,5-dihydroimidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-5H-imidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-4-methoxyimidazo[4,5-c]pyridine;2,5-dibromopyridine-3,4-diamine;formic acid;iodoethane;methane;methanol;methanolate;phosphoryl trichloride;[4-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is HQOCZMHNHRPYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O.C8H7BrClN3.C8H8BrN3O.C7H6BF3O3.C6H3BrClN3.C6H4BrN3O.C5H5Br2N3.C2H5I.CH2O2.CH4O.CH3O.3CH4.Cl3OP.Na/c1-3-13-5-12-7-6(10)4-11-9(14-2)8(7)13;1-2-13-4-12-6-5(9)3-11-8(10)7(6)13;1-2-12-4-11-6-5(9)3-10-8(13)7(6)12;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;7-3-1-9-6(8)5-4(3)10-2-11-5;7-3-1-8-6(11)5-4(3)9-2-10-5;6-2-1-10-5(7)4(9)3(2)8;1-2-3;2-1-3;2*1-2;;;;1-5(2,3)4;/h4-5H,3H2,1-2H3;3-4H,2H2,1H3;3-4H,2H2,1H3,(H,10,13);1-4,12-13H;1-2H,(H,10,11);1-2H,(H,8,11)(H,9,10);1H,9H2,(H2,8,10);2H2,1H3;1H,(H,2,3);2H,1H3;1H3;3*1H4;;/q;;;;;;;;;;-1;;;;;+1.
What are the key properties of sodium;7-bromo-4-chloro-3-ethylimidazo[4,5-c]pyridine;7-bromo-4-chloro-3H-imidazo[4,5-c]pyridine;7-bromo-3,5-dihydroimidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-5H-imidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-4-methoxyimidazo[4,5-c]pyridine;2,5-dibromopyridine-3,4-diamine;formic acid;iodoethane;methane;methanol;methanolate;phosphoryl trichloride;[4-(trifluoromethoxy)phenyl]boronic acid?
sodium;7-bromo-4-chloro-3-ethylimidazo[4,5-c]pyridine;7-bromo-4-chloro-3H-imidazo[4,5-c]pyridine;7-bromo-3,5-dihydroimidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-5H-imidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-4-methoxyimidazo[4,5-c]pyridine;2,5-dibromopyridine-3,4-diamine;formic acid;iodoethane;methane;methanol;methanolate;phosphoryl trichloride;[4-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 2167.56 g/mol, XLogP of 13.47, 6 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;7-bromo-4-chloro-3-ethylimidazo[4,5-c]pyridine;7-bromo-4-chloro-3H-imidazo[4,5-c]pyridine;7-bromo-3,5-dihydroimidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-5H-imidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-4-methoxyimidazo[4,5-c]pyridine;2,5-dibromopyridine-3,4-diamine;formic acid;iodoethane;methane;methanol;methanolate;phosphoryl trichloride;[4-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 158558229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).