(3-acetamidophenyl)boronic acid;5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one

C64H63BBrN9O7 — CID 157344606

IUPAC(3-acetamidophenyl)boronic acid;5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(-c2cnc3c(c2)C(C)=NC3)c1.CC(=O)Nc1cccc(B(O)O)c1.COc1ccc(Cn2nc(C)c3cc(-c4cccc(CC(C)=O)c4)cnc32)cc1.COc1ccc(Cn2nc(C)c3cc(Br)cnc32)cc1
InChIInChI=1S/C24H23N3O2.C17H16N2O.C15H14BrN3O.C8H10BNO3/c1-16(28)11-19-5-4-6-20(12-19)21-13-23-17(2)26-27(24(23)25-14-21)15-18-7-9-22(29-3)10-8-18;1-11(20)6-13-4-3-5-14(7-13)15-8-16-12(2)18-10-17(16)19-9-15;1-10-14-7-12(16)8-17-15(14)19(18-10)9-11-3-5-13(20-2)6-4-11;1-6(11)10-8-4-2-3-7(5-8)9(12)13/h4-10,12-14H,11,15H2,1-3H3;3-5,7-9H,6,10H2,1-2H3;3-8H,9H2,1-2H3;2-5,12-13H,1H3,(H,10,11)
InChIKeyBGUOCXUUELWVSQ-UHFFFAOYSA-N
MW1160.98 g/mol
LogP10.68
Rot. Bonds14

About (3-acetamidophenyl)boronic acid;5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one

(3-acetamidophenyl)boronic acid;5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one (PubChem CID 157344606) has the molecular formula C64H63BBrN9O7 and a molecular weight of 1160.98 g/mol. Its IUPAC name is (3-acetamidophenyl)boronic acid;5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name(3-acetamidophenyl)boronic acid;5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one
PubChem CID157344606
Molecular FormulaC64H63BBrN9O7
Molecular Weight1160.98 g/mol
Exact Mass1159.41
IUPAC Name(3-acetamidophenyl)boronic acid;5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(-c2cnc3c(c2)C(C)=NC3)c1.CC(=O)Nc1cccc(B(O)O)c1.COc1ccc(Cn2nc(C)c3cc(-c4cccc(CC(C)=O)c4)cnc32)cc1.COc1ccc(Cn2nc(C)c3cc(Br)cnc32)cc1
InChIInChI=1S/C24H23N3O2.C17H16N2O.C15H14BrN3O.C8H10BNO3/c1-16(28)11-19-5-4-6-20(12-19)21-13-23-17(2)26-27(24(23)25-14-21)15-18-7-9-22(29-3)10-8-18;1-11(20)6-13-4-3-5-14(7-13)15-8-16-12(2)18-10-17(16)19-9-15;1-10-14-7-12(16)8-17-15(14)19(18-10)9-11-3-5-13(20-2)6-4-11;1-6(11)10-8-4-2-3-7(5-8)9(12)13/h4-10,12-14H,11,15H2,1-3H3;3-5,7-9H,6,10H2,1-2H3;3-8H,9H2,1-2H3;2-5,12-13H,1H3,(H,10,11)
InChIKeyBGUOCXUUELWVSQ-UHFFFAOYSA-N
XLogP10.68
TPSA208.83 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.98
LogP ≤ 510.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (3-acetamidophenyl)boronic acid;5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one with MolForge

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Related Compounds

4-[6-[(3-bromophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[(3-fluoro-4-methylphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 160664657
2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-(5-amino-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide;5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine;3-bromo-7H-pyrrolo[3,4-b]pyridin-5-amine
CID 160802014
N-[4-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-5-methyl-2-pyridinyl]-3-(trifluoromethyl)benzamide
CID 165113724
N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 165113730
N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 165113735
N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 165113791
2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid
CID 167665415
2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[6-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[3-(trifluoromethoxy)phenyl]boronic acid
CID 167705023
2-N-[[3-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
CID 44192394
N-{[3-bromo-4-(methyloxy)phenyl]methyl}-N'-{[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-2,6-pyridinedicarboxamide
CID 57819364
2-N-[[3-[3-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
CID 68913257
2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
CID 68913258

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl)boronic acid;5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one?
The IUPAC name of (3-acetamidophenyl)boronic acid;5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one (CID 157344606) is (3-acetamidophenyl)boronic acid;5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one.
What is the SMILES notation for (3-acetamidophenyl)boronic acid;5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one?
The canonical SMILES for (3-acetamidophenyl)boronic acid;5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one is CC(=O)Cc1cccc(-c2cnc3c(c2)C(C)=NC3)c1.CC(=O)Nc1cccc(B(O)O)c1.COc1ccc(Cn2nc(C)c3cc(-c4cccc(CC(C)=O)c4)cnc32)cc1.COc1ccc(Cn2nc(C)c3cc(Br)cnc32)cc1.
What is the InChIKey of (3-acetamidophenyl)boronic acid;5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one?
The InChIKey is BGUOCXUUELWVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2.C17H16N2O.C15H14BrN3O.C8H10BNO3/c1-16(28)11-19-5-4-6-20(12-19)21-13-23-17(2)26-27(24(23)25-14-21)15-18-7-9-22(29-3)10-8-18;1-11(20)6-13-4-3-5-14(7-13)15-8-16-12(2)18-10-17(16)19-9-15;1-10-14-7-12(16)8-17-15(14)19(18-10)9-11-3-5-13(20-2)6-4-11;1-6(11)10-8-4-2-3-7(5-8)9(12)13/h4-10,12-14H,11,15H2,1-3H3;3-5,7-9H,6,10H2,1-2H3;3-8H,9H2,1-2H3;2-5,12-13H,1H3,(H,10,11).
What are the key properties of (3-acetamidophenyl)boronic acid;5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one?
(3-acetamidophenyl)boronic acid;5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one has a molecular weight of 1160.98 g/mol, XLogP of 10.68, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidophenyl)boronic acid;5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one is sourced from PubChem (CID 157344606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).