3-bromo-7H-cyclopenta[b]pyridine;pyridin-4-ylboronic acid;3-pyridin-4-yl-7H-cyclopenta[b]pyridine

C26H22BBrN4O2 — CID 163423669

IUPAC3-bromo-7H-cyclopenta[b]pyridine;pyridin-4-ylboronic acid;3-pyridin-4-yl-7H-cyclopenta[b]pyridine
SMILESBrc1cnc2c(c1)C=CC2.C1=Cc2cc(-c3ccncc3)cnc2C1.OB(O)c1ccncc1
InChIInChI=1S/C13H10N2.C8H6BrN.C5H6BNO2/c1-2-11-8-12(9-15-13(11)3-1)10-4-6-14-7-5-10;9-7-4-6-2-1-3-8(6)10-5-7;8-6(9)5-1-3-7-4-2-5/h1-2,4-9H,3H2;1-2,4-5H,3H2;1-4,8-9H
InChIKeyAKQAVXZIAIJIAK-UHFFFAOYSA-N
MW513.20 g/mol
LogP3.89
Rot. Bonds2

About 3-bromo-7H-cyclopenta[b]pyridine;pyridin-4-ylboronic acid;3-pyridin-4-yl-7H-cyclopenta[b]pyridine

3-bromo-7H-cyclopenta[b]pyridine;pyridin-4-ylboronic acid;3-pyridin-4-yl-7H-cyclopenta[b]pyridine (PubChem CID 163423669) has the molecular formula C26H22BBrN4O2 and a molecular weight of 513.20 g/mol. Its IUPAC name is 3-bromo-7H-cyclopenta[b]pyridine;pyridin-4-ylboronic acid;3-pyridin-4-yl-7H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name3-bromo-7H-cyclopenta[b]pyridine;pyridin-4-ylboronic acid;3-pyridin-4-yl-7H-cyclopenta[b]pyridine
PubChem CID163423669
Molecular FormulaC26H22BBrN4O2
Molecular Weight513.20 g/mol
Exact Mass512.10
IUPAC Name3-bromo-7H-cyclopenta[b]pyridine;pyridin-4-ylboronic acid;3-pyridin-4-yl-7H-cyclopenta[b]pyridine
SMILESBrc1cnc2c(c1)C=CC2.C1=Cc2cc(-c3ccncc3)cnc2C1.OB(O)c1ccncc1
InChIInChI=1S/C13H10N2.C8H6BrN.C5H6BNO2/c1-2-11-8-12(9-15-13(11)3-1)10-4-6-14-7-5-10;9-7-4-6-2-1-3-8(6)10-5-7;8-6(9)5-1-3-7-4-2-5/h1-2,4-9H,3H2;1-2,4-5H,3H2;1-4,8-9H
InChIKeyAKQAVXZIAIJIAK-UHFFFAOYSA-N
XLogP3.89
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.20
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7H-cyclopenta[b]pyridine;pyridin-4-ylboronic acid;3-pyridin-4-yl-7H-cyclopenta[b]pyridine?
The IUPAC name of 3-bromo-7H-cyclopenta[b]pyridine;pyridin-4-ylboronic acid;3-pyridin-4-yl-7H-cyclopenta[b]pyridine (CID 163423669) is 3-bromo-7H-cyclopenta[b]pyridine;pyridin-4-ylboronic acid;3-pyridin-4-yl-7H-cyclopenta[b]pyridine.
What is the SMILES notation for 3-bromo-7H-cyclopenta[b]pyridine;pyridin-4-ylboronic acid;3-pyridin-4-yl-7H-cyclopenta[b]pyridine?
The canonical SMILES for 3-bromo-7H-cyclopenta[b]pyridine;pyridin-4-ylboronic acid;3-pyridin-4-yl-7H-cyclopenta[b]pyridine is Brc1cnc2c(c1)C=CC2.C1=Cc2cc(-c3ccncc3)cnc2C1.OB(O)c1ccncc1.
What is the InChIKey of 3-bromo-7H-cyclopenta[b]pyridine;pyridin-4-ylboronic acid;3-pyridin-4-yl-7H-cyclopenta[b]pyridine?
The InChIKey is AKQAVXZIAIJIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2.C8H6BrN.C5H6BNO2/c1-2-11-8-12(9-15-13(11)3-1)10-4-6-14-7-5-10;9-7-4-6-2-1-3-8(6)10-5-7;8-6(9)5-1-3-7-4-2-5/h1-2,4-9H,3H2;1-2,4-5H,3H2;1-4,8-9H.
What are the key properties of 3-bromo-7H-cyclopenta[b]pyridine;pyridin-4-ylboronic acid;3-pyridin-4-yl-7H-cyclopenta[b]pyridine?
3-bromo-7H-cyclopenta[b]pyridine;pyridin-4-ylboronic acid;3-pyridin-4-yl-7H-cyclopenta[b]pyridine has a molecular weight of 513.20 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7H-cyclopenta[b]pyridine;pyridin-4-ylboronic acid;3-pyridin-4-yl-7H-cyclopenta[b]pyridine is sourced from PubChem (CID 163423669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).