5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C23H16BrN7O2 — CID 158208647

IUPAC5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESBrc1cnc2[nH]ccc2c1.N#Cc1cnc2[nH]ccc2c1.O=C(O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C8H5N3.C8H6N2O2.C7H5BrN2/c9-4-6-3-7-1-2-10-8(7)11-5-6;11-8(12)6-3-5-1-2-9-7(5)10-4-6;8-6-3-5-1-2-9-7(5)10-4-6/h1-3,5H,(H,10,11);1-4H,(H,9,10)(H,11,12);1-4H,(H,9,10)
InChIKeyGBUJVWBRPTYAAD-UHFFFAOYSA-N
MW502.33 g/mol
LogP5.02
Rot. Bonds1

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 158208647) has the molecular formula C23H16BrN7O2 and a molecular weight of 502.33 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID158208647
Molecular FormulaC23H16BrN7O2
Molecular Weight502.33 g/mol
Exact Mass501.05
IUPAC Name5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESBrc1cnc2[nH]ccc2c1.N#Cc1cnc2[nH]ccc2c1.O=C(O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C8H5N3.C8H6N2O2.C7H5BrN2/c9-4-6-3-7-1-2-10-8(7)11-5-6;11-8(12)6-3-5-1-2-9-7(5)10-4-6;8-6-3-5-1-2-9-7(5)10-4-6/h1-3,5H,(H,10,11);1-4H,(H,9,10)(H,11,12);1-4H,(H,9,10)
InChIKeyGBUJVWBRPTYAAD-UHFFFAOYSA-N
XLogP5.02
TPSA147.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.33
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid with MolForge

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Related Compounds

(R)-6-((1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)(methyl)amino)nicotinic acid
CID 68029369
4-bromo-1H-pyrrolo(2,3-b)pyridine-3-carboxylic acid
CID 24729565
3-Bromo-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 72207433
2-((1H-pyrrolo(2,3-b)pyridine-4-yl)methylamino)-5-fluoronicotinic acid
CID 11514746
6-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxylic acid
CID 69274400
3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 140268710
2-bromo-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 40151975
4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 57928445
6-[(1S,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid
CID 57928655
4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 59291921
2-(3-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzylamino)nicotinic acid
CID 67086504
4-{[1-(5-cyanopyridin-2-yl)piperidin-4-yl]amino}-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 68593261

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 158208647) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is Brc1cnc2[nH]ccc2c1.N#Cc1cnc2[nH]ccc2c1.O=C(O)c1cnc2[nH]ccc2c1.
What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is GBUJVWBRPTYAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3.C8H6N2O2.C7H5BrN2/c9-4-6-3-7-1-2-10-8(7)11-5-6;11-8(12)6-3-5-1-2-9-7(5)10-4-6;8-6-3-5-1-2-9-7(5)10-4-6/h1-3,5H,(H,10,11);1-4H,(H,9,10)(H,11,12);1-4H,(H,9,10).
What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 502.33 g/mol, XLogP of 5.02, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 158208647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).