3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid

C55H44BrN9O4 — CID 91606886

IUPAC3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cncc(-c2cnc3c(c2)C(c2ccccc2C)=NC3)c1.Cc1ccccc1-c1[nH]nc2ncc(-c3cncc(C(=O)O)c3)cc12.Cc1ccccc1C1=NCc2ncc(Br)cc21
InChIInChI=1S/C22H19N3O2.C19H14N4O2.C14H11BrN2/c1-3-27-22(26)17-8-15(10-23-11-17)16-9-19-20(24-12-16)13-25-21(19)18-7-5-4-6-14(18)2;1-11-4-2-3-5-15(11)17-16-7-13(10-21-18(16)23-22-17)12-6-14(19(24)25)9-20-8-12;1-9-4-2-3-5-11(9)14-12-6-10(15)7-16-13(12)8-17-14/h4-12H,3,13H2,1-2H3;2-10H,1H3,(H,24,25)(H,21,22,23);2-7H,8H2,1H3
InChIKeyHKPGKOMFFSPAAQ-UHFFFAOYSA-N
MW974.92 g/mol
LogP11.18
Rot. Bonds8

About 3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid

3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid (PubChem CID 91606886) has the molecular formula C55H44BrN9O4 and a molecular weight of 974.92 g/mol. Its IUPAC name is 3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid
PubChem CID91606886
Molecular FormulaC55H44BrN9O4
Molecular Weight974.92 g/mol
Exact Mass973.27
IUPAC Name3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cncc(-c2cnc3c(c2)C(c2ccccc2C)=NC3)c1.Cc1ccccc1-c1[nH]nc2ncc(-c3cncc(C(=O)O)c3)cc12.Cc1ccccc1C1=NCc2ncc(Br)cc21
InChIInChI=1S/C22H19N3O2.C19H14N4O2.C14H11BrN2/c1-3-27-22(26)17-8-15(10-23-11-17)16-9-19-20(24-12-16)13-25-21(19)18-7-5-4-6-14(18)2;1-11-4-2-3-5-15(11)17-16-7-13(10-21-18(16)23-22-17)12-6-14(19(24)25)9-20-8-12;1-9-4-2-3-5-11(9)14-12-6-10(15)7-16-13(12)8-17-14/h4-12H,3,13H2,1-2H3;2-10H,1H3,(H,24,25)(H,21,22,23);2-7H,8H2,1H3
InChIKeyHKPGKOMFFSPAAQ-UHFFFAOYSA-N
XLogP11.18
TPSA181.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.92
LogP ≤ 511.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid
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ethyl 3-(4-ethylphenyl)-6-(5-methoxycarbonyl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
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ethyl 6-(5-bromo-2-pyridinyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
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3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid
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Sodium;7-(5-bromo-3-pyridinyl)-4-(3-fluorophenyl)-10-methyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one;ethyl 6-(5-bromo-3-pyridinyl)-4-[2-(3-fluorophenyl)hydrazinyl]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate;hydride
CID 161572948
isoquinolin-4-ylboronic acid;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
CID 162092888

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid (CID 91606886) is 3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid is CCOC(=O)c1cncc(-c2cnc3c(c2)C(c2ccccc2C)=NC3)c1.Cc1ccccc1-c1[nH]nc2ncc(-c3cncc(C(=O)O)c3)cc12.Cc1ccccc1C1=NCc2ncc(Br)cc21.
What is the InChIKey of 3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is HKPGKOMFFSPAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2.C19H14N4O2.C14H11BrN2/c1-3-27-22(26)17-8-15(10-23-11-17)16-9-19-20(24-12-16)13-25-21(19)18-7-5-4-6-14(18)2;1-11-4-2-3-5-15(11)17-16-7-13(10-21-18(16)23-22-17)12-6-14(19(24)25)9-20-8-12;1-9-4-2-3-5-11(9)14-12-6-10(15)7-16-13(12)8-17-14/h4-12H,3,13H2,1-2H3;2-10H,1H3,(H,24,25)(H,21,22,23);2-7H,8H2,1H3.
What are the key properties of 3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid?
3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 974.92 g/mol, XLogP of 11.18, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridine;ethyl 5-[5-(2-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]pyridine-3-carboxylate;5-[3-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 91606886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).