5-bromo-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;5-(1H-indol-7-yl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C52H62BBrN14O2 — CID 159343799

IUPAC5-bromo-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;5-(1H-indol-7-yl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCC1(C)OB(c2cccc3cc[nH]c23)OC1(C)C.Cc1nn(C(C)C)c2c(NCc3cnn(C)c3)cc(-c3cccc4cc[nH]c34)nc12.Cc1nn(C(C)C)c2c(NCc3cnn(C)c3)cc(Br)nc12
InChIInChI=1S/C23H25N7.C15H19BrN6.C14H18BNO2/c1-14(2)30-23-20(25-11-16-12-26-29(4)13-16)10-19(27-21(23)15(3)28-30)18-7-5-6-17-8-9-24-22(17)18;1-9(2)22-15-12(17-6-11-7-18-21(4)8-11)5-13(16)19-14(15)10(3)20-22;1-13(2)14(3,4)18-15(17-13)11-7-5-6-10-8-9-16-12(10)11/h5-10,12-14,24H,11H2,1-4H3,(H,25,27);5,7-9H,6H2,1-4H3,(H,17,19);5-9,16H,1-4H3
InChIKeyLGLSBMGDUIUDLS-UHFFFAOYSA-N
MW1005.88 g/mol
LogP10.71
Rot. Bonds10

About 5-bromo-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;5-(1H-indol-7-yl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

5-bromo-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;5-(1H-indol-7-yl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 159343799) has the molecular formula C52H62BBrN14O2 and a molecular weight of 1005.88 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;5-(1H-indol-7-yl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;5-(1H-indol-7-yl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
PubChem CID159343799
Molecular FormulaC52H62BBrN14O2
Molecular Weight1005.88 g/mol
Exact Mass1004.45
IUPAC Name5-bromo-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;5-(1H-indol-7-yl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCC1(C)OB(c2cccc3cc[nH]c23)OC1(C)C.Cc1nn(C(C)C)c2c(NCc3cnn(C)c3)cc(-c3cccc4cc[nH]c34)nc12.Cc1nn(C(C)C)c2c(NCc3cnn(C)c3)cc(Br)nc12
InChIInChI=1S/C23H25N7.C15H19BrN6.C14H18BNO2/c1-14(2)30-23-20(25-11-16-12-26-29(4)13-16)10-19(27-21(23)15(3)28-30)18-7-5-6-17-8-9-24-22(17)18;1-9(2)22-15-12(17-6-11-7-18-21(4)8-11)5-13(16)19-14(15)10(3)20-22;1-13(2)14(3,4)18-15(17-13)11-7-5-6-10-8-9-16-12(10)11/h5-10,12-14,24H,11H2,1-4H3,(H,25,27);5,7-9H,6H2,1-4H3,(H,17,19);5-9,16H,1-4H3
InChIKeyLGLSBMGDUIUDLS-UHFFFAOYSA-N
XLogP10.71
TPSA171.16 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.88
LogP ≤ 510.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-bromo-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;5-(1H-indol-7-yl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole with MolForge

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Related Compounds

1-(5-bromo-1H-indol-3-yl)-3-(2,2,2-trifluoroethyl)urea;1-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,2,2-trifluoroethyl)urea;1-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 167569064
6-Bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride
CID 157328661
4-bromo-3-methylpyridine;1-methyl-5-(4-methyl-3-pyridinyl)-3-[(E)-2-phenylethenyl]indazole;1-methyl-3-[(E)-2-phenylethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4-methyl-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole
CID 157825809
3-bromo-4-methylpyridine;1-methyl-5-(4-methyl-3-pyridinyl)-3-[(E)-2-phenylethenyl]indazole;1-methyl-3-[(E)-2-phenylethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4-methyl-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole
CID 158090129
4-bromoisoquinolin-8-amine;4-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinolin-8-amine;1-methyl-3-[(E)-2-phenylethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinolin-8-amine
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4-bromo-2-iodoaniline;4-bromo-2-[2-(4-methyl-3-pyridinyl)ethynyl]aniline;5-bromo-2-(4-methyl-3-pyridinyl)-1H-indole;5-(1-ethyl-3-pyrazin-2-ylpyrazol-5-yl)-2-(4-methyl-3-pyridinyl)-1H-indole;3-ethynyl-4-methylpyridine;2-(4-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 160271762
6-bromo-1H-indole;methane;6-(1-methylpyrazol-4-yl)-1H-indole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160726239
5-(5-Bromo-2-methyl-3-pyridinyl)-1-methylindazole;5-(5-bromo-6-methyl-3-pyridinyl)-1-methylindazole;3,5-dibromo-2-methylpyridine;(1-methylindazol-5-yl)boronic acid;1-methyl-5-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]indazole
CID 161122803
2,6-Dibromopyridine;2-(6-pyrazolo[5,1-a]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline
CID 161240948
5-Bromopyridin-3-amine;5-[1-(3-isocyanophenyl)indazol-6-yl]pyridin-3-amine;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 161315724
5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-methyl-1H-indazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 161333563

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;5-(1H-indol-7-yl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The IUPAC name of 5-bromo-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;5-(1H-indol-7-yl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 159343799) is 5-bromo-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;5-(1H-indol-7-yl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.
What is the SMILES notation for 5-bromo-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;5-(1H-indol-7-yl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The canonical SMILES for 5-bromo-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;5-(1H-indol-7-yl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is CC1(C)OB(c2cccc3cc[nH]c23)OC1(C)C.Cc1nn(C(C)C)c2c(NCc3cnn(C)c3)cc(-c3cccc4cc[nH]c34)nc12.Cc1nn(C(C)C)c2c(NCc3cnn(C)c3)cc(Br)nc12.
What is the InChIKey of 5-bromo-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;5-(1H-indol-7-yl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The InChIKey is LGLSBMGDUIUDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7.C15H19BrN6.C14H18BNO2/c1-14(2)30-23-20(25-11-16-12-26-29(4)13-16)10-19(27-21(23)15(3)28-30)18-7-5-6-17-8-9-24-22(17)18;1-9(2)22-15-12(17-6-11-7-18-21(4)8-11)5-13(16)19-14(15)10(3)20-22;1-13(2)14(3,4)18-15(17-13)11-7-5-6-10-8-9-16-12(10)11/h5-10,12-14,24H,11H2,1-4H3,(H,25,27);5,7-9H,6H2,1-4H3,(H,17,19);5-9,16H,1-4H3.
What are the key properties of 5-bromo-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;5-(1H-indol-7-yl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
5-bromo-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;5-(1H-indol-7-yl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 1005.88 g/mol, XLogP of 10.71, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;5-(1H-indol-7-yl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 159343799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).