3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)-1-methylindazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-ethyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-ethylpyridine;3,5-dibromopyridine;pyridin-4-ylboronic acid

C89H83B2Br6N17O4 — CID 159037897

IUPAC3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)-1-methylindazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-ethyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-ethylpyridine;3,5-dibromopyridine;pyridin-4-ylboronic acid
SMILESBrc1cncc(Br)c1.CCc1c(-c2ccncc2)cncc1-c1ccc2c(c1)c(-c1nc3ccccc3[nH]1)nn2C.CCc1c(Br)cncc1-c1ccncc1.CCc1c(Br)cncc1-c1ccncc1.CCc1c(Br)cncc1Br.Cn1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.OB(O)c1ccncc1
InChIInChI=1S/C27H22N6.C21H23BN4O2.2C12H11BrN2.C7H7Br2N.C5H6BNO2.C5H3Br2N/c1-3-19-21(17-10-12-28-13-11-17)15-29-16-22(19)18-8-9-25-20(14-18)26(32-33(25)2)27-30-23-6-4-5-7-24(23)31-27;1-20(2)21(3,4)28-22(27-20)13-10-11-17-14(12-13)18(25-26(17)5)19-23-15-8-6-7-9-16(15)24-19;2*1-2-10-11(7-15-8-12(10)13)9-3-5-14-6-4-9;1-2-5-6(8)3-10-4-7(5)9;8-6(9)5-1-3-7-4-2-5;6-4-1-5(7)3-8-2-4/h4-16H,3H2,1-2H3,(H,30,31);6-12H,1-5H3,(H,23,24);2*3-8H,2H2,1H3;3-4H,2H2,1H3;1-4,8-9H;1-3H
InChIKeyJVRJNCXEUTUCTE-UHFFFAOYSA-N
MW1955.81 g/mol
LogP20.69
Rot. Bonds12

About 3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)-1-methylindazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-ethyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-ethylpyridine;3,5-dibromopyridine;pyridin-4-ylboronic acid

3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)-1-methylindazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-ethyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-ethylpyridine;3,5-dibromopyridine;pyridin-4-ylboronic acid (PubChem CID 159037897) has the molecular formula C89H83B2Br6N17O4 and a molecular weight of 1955.81 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)-1-methylindazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-ethyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-ethylpyridine;3,5-dibromopyridine;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)-1-methylindazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-ethyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-ethylpyridine;3,5-dibromopyridine;pyridin-4-ylboronic acid
PubChem CID159037897
Molecular FormulaC89H83B2Br6N17O4
Molecular Weight1955.81 g/mol
Exact Mass1949.21
IUPAC Name3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)-1-methylindazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-ethyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-ethylpyridine;3,5-dibromopyridine;pyridin-4-ylboronic acid
SMILESBrc1cncc(Br)c1.CCc1c(-c2ccncc2)cncc1-c1ccc2c(c1)c(-c1nc3ccccc3[nH]1)nn2C.CCc1c(Br)cncc1-c1ccncc1.CCc1c(Br)cncc1-c1ccncc1.CCc1c(Br)cncc1Br.Cn1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.OB(O)c1ccncc1
InChIInChI=1S/C27H22N6.C21H23BN4O2.2C12H11BrN2.C7H7Br2N.C5H6BNO2.C5H3Br2N/c1-3-19-21(17-10-12-28-13-11-17)15-29-16-22(19)18-8-9-25-20(14-18)26(32-33(25)2)27-30-23-6-4-5-7-24(23)31-27;1-20(2)21(3,4)28-22(27-20)13-10-11-17-14(12-13)18(25-26(17)5)19-23-15-8-6-7-9-16(15)24-19;2*1-2-10-11(7-15-8-12(10)13)9-3-5-14-6-4-9;1-2-5-6(8)3-10-4-7(5)9;8-6(9)5-1-3-7-4-2-5;6-4-1-5(7)3-8-2-4/h4-16H,3H2,1-2H3,(H,30,31);6-12H,1-5H3,(H,23,24);2*3-8H,2H2,1H3;3-4H,2H2,1H3;1-4,8-9H;1-3H
InChIKeyJVRJNCXEUTUCTE-UHFFFAOYSA-N
XLogP20.69
TPSA267.93 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001955.81
LogP ≤ 520.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)-1-methylindazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-ethyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-ethylpyridine;3,5-dibromopyridine;pyridin-4-ylboronic acid with MolForge

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Related Compounds

3-bromo-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-bromo-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;hydrochloride
CID 159092589
3-bromo-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-bromo-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydroindazole;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;hydrochloride
CID 160857203
5-[7-[4-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-2-pyridinyl]-3-(7-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
CID 137037436
5-[7-[6-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-pyridinyl]-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
CID 145034370
ethane;2-(5-pyrazin-2-yl-1H-indazol-3-yl)-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-7-pyridin-2-yl-1H-imidazo[4,5-b]pyridine
CID 145036039
ethane;2-(5-pyrazin-2-yl-1H-indazol-3-yl)-7-pyridin-3-yl-1H-imidazo[4,5-b]pyridine;2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine
CID 145036093
2-[5-[5-(cyclohexylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine
CID 145036865
ethane;N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 145253781
ethane;2-[5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridine;3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-pyrazin-2-yl-1H-indazole;3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-(1H-pyrazol-4-yl)-1H-indazole
CID 145253966
ethane;3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(1H-pyrazol-4-yl)-1H-indazole;2-[5-(5-methyl-3-pyridinyl)-1H-indazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine;2-(5-pyrazin-2-yl-1H-indazol-3-yl)-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 145254052
5-[3-(7-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;N-[[5-[3-(7-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]propan-1-amine
CID 145650684
N,N-dimethyl-5-[3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;ethane;7-pyridin-2-yl-2-(5-pyridin-3-yl-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridine
CID 145650686

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)-1-methylindazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-ethyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-ethylpyridine;3,5-dibromopyridine;pyridin-4-ylboronic acid?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)-1-methylindazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-ethyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-ethylpyridine;3,5-dibromopyridine;pyridin-4-ylboronic acid (CID 159037897) is 3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)-1-methylindazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-ethyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-ethylpyridine;3,5-dibromopyridine;pyridin-4-ylboronic acid.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)-1-methylindazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-ethyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-ethylpyridine;3,5-dibromopyridine;pyridin-4-ylboronic acid?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)-1-methylindazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-ethyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-ethylpyridine;3,5-dibromopyridine;pyridin-4-ylboronic acid is Brc1cncc(Br)c1.CCc1c(-c2ccncc2)cncc1-c1ccc2c(c1)c(-c1nc3ccccc3[nH]1)nn2C.CCc1c(Br)cncc1-c1ccncc1.CCc1c(Br)cncc1-c1ccncc1.CCc1c(Br)cncc1Br.Cn1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.OB(O)c1ccncc1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)-1-methylindazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-ethyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-ethylpyridine;3,5-dibromopyridine;pyridin-4-ylboronic acid?
The InChIKey is JVRJNCXEUTUCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6.C21H23BN4O2.2C12H11BrN2.C7H7Br2N.C5H6BNO2.C5H3Br2N/c1-3-19-21(17-10-12-28-13-11-17)15-29-16-22(19)18-8-9-25-20(14-18)26(32-33(25)2)27-30-23-6-4-5-7-24(23)31-27;1-20(2)21(3,4)28-22(27-20)13-10-11-17-14(12-13)18(25-26(17)5)19-23-15-8-6-7-9-16(15)24-19;2*1-2-10-11(7-15-8-12(10)13)9-3-5-14-6-4-9;1-2-5-6(8)3-10-4-7(5)9;8-6(9)5-1-3-7-4-2-5;6-4-1-5(7)3-8-2-4/h4-16H,3H2,1-2H3,(H,30,31);6-12H,1-5H3,(H,23,24);2*3-8H,2H2,1H3;3-4H,2H2,1H3;1-4,8-9H;1-3H.
What are the key properties of 3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)-1-methylindazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-ethyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-ethylpyridine;3,5-dibromopyridine;pyridin-4-ylboronic acid?
3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)-1-methylindazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-ethyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-ethylpyridine;3,5-dibromopyridine;pyridin-4-ylboronic acid has a molecular weight of 1955.81 g/mol, XLogP of 20.69, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)-1-methylindazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-ethyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-ethylpyridine;3,5-dibromopyridine;pyridin-4-ylboronic acid is sourced from PubChem (CID 159037897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).