1-(6-bromo-3-pyridinyl)-2-chloroethanone;N-(6-bromo-3-pyridinyl)-2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]acetamide;4-bromo-1H-pyrrolo[2,3-b]pyridine;(2-methyl-4-pyridinyl)boronic acid;4-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(6-pyrazin-2-yl-3-pyridinyl)acetamide;toluene

C84H72BBr3ClN19O5 — CID 161435933

About 1-(6-bromo-3-pyridinyl)-2-chloroethanone;N-(6-bromo-3-pyridinyl)-2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]acetamide;4-bromo-1H-pyrrolo[2,3-b]pyridine;(2-methyl-4-pyridinyl)boronic acid;4-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(6-pyrazin-2-yl-3-pyridinyl)acetamide;toluene

1-(6-bromo-3-pyridinyl)-2-chloroethanone;N-(6-bromo-3-pyridinyl)-2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]acetamide;4-bromo-1H-pyrrolo[2,3-b]pyridine;(2-methyl-4-pyridinyl)boronic acid;4-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(6-pyrazin-2-yl-3-pyridinyl)acetamide;toluene (PubChem CID 161435933) has the molecular formula C84H72BBr3ClN19O5 and a molecular weight of 1713.60 g/mol. Its IUPAC name is 1-(6-bromo-3-pyridinyl)-2-chloroethanone;N-(6-bromo-3-pyridinyl)-2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]acetamide;4-bromo-1H-pyrrolo[2,3-b]pyridine;(2-methyl-4-pyridinyl)boronic acid;4-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(6-pyrazin-2-yl-3-pyridinyl)acetamide;toluene.

Molecular Properties

• Compound Name: 1-(6-bromo-3-pyridinyl)-2-chloroethanone;N-(6-bromo-3-pyridinyl)-2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]acetamide;4-bromo-1H-pyrrolo[2,3-b]pyridine;(2-methyl-4-pyridinyl)boronic acid;4-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(6-pyrazin-2-yl-3-pyridinyl)acetamide;toluene
• PubChem CID: 161435933
• Molecular Formula: C84H72BBr3ClN19O5
• Molecular Weight: 1713.60 g/mol
• Exact Mass: 1709.33
• IUPAC Name: 1-(6-bromo-3-pyridinyl)-2-chloroethanone;N-(6-bromo-3-pyridinyl)-2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]acetamide;4-bromo-1H-pyrrolo[2,3-b]pyridine;(2-methyl-4-pyridinyl)boronic acid;4-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(6-pyrazin-2-yl-3-pyridinyl)acetamide;toluene
• SMILES: Brc1ccnc2[nH]ccc12.Cc1cc(-c2ccnc3[nH]ccc23)ccn1.Cc1cc(-c2ccnc3c2ccn3CC(=O)Nc2ccc(-c3cnccn3)nc2)ccn1.Cc1cc(-c2ccnc3c2ccn3CC(=O)Nc2ccc(Br)nc2)ccn1.Cc1cc(B(O)O)ccn1.Cc1ccccc1.O=C(CCl)c1ccc(Br)nc1
• InChI: InChI=1S/C24H19N7O.C20H16BrN5O.C13H11N3.C7H5BrClNO.C7H5BrN2.C7H8.C6H8BNO2/c1-16-12-17(4-7-26-16)19-5-8-28-24-20(19)6-11-31(24)15-23(32)30-18-2-3-21(29-13-18)22-14-25-9-10-27-22;1-13-10-14(4-7-22-13)16-5-8-23-20-17(16)6-9-26(20)12-19(27)25-15-2-3-18(21)24-11-15;1-9-8-10(2-5-14-9)11-3-6-15-13-12(11)4-7-16-13;8-7-2-1-5(4-10-7)6(11)3-9;8-6-2-4-10-7-5(6)1-3-9-7;1-7-5-3-2-4-6-7;1-5-4-6(7(9)10)2-3-8-5/h2-14H,15H2,1H3,(H,30,32);2-11H,12H2,1H3,(H,25,27);2-8H,1H3,(H,15,16);1-2,4H,3H2;1-4H,(H,9,10);2-6H,1H3;2-4,9-10H,1H3
• InChIKey: VYQMPHOEBFTWGI-UHFFFAOYSA-N
• XLogP: 16.69
• TPSA: 324.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1713.60
LogP ≤ 5	16.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3-pyridinyl)-2-chloroethanone;N-(6-bromo-3-pyridinyl)-2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]acetamide;4-bromo-1H-pyrrolo[2,3-b]pyridine;(2-methyl-4-pyridinyl)boronic acid;4-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(6-pyrazin-2-yl-3-pyridinyl)acetamide;toluene?

The IUPAC name of 1-(6-bromo-3-pyridinyl)-2-chloroethanone;N-(6-bromo-3-pyridinyl)-2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]acetamide;4-bromo-1H-pyrrolo[2,3-b]pyridine;(2-methyl-4-pyridinyl)boronic acid;4-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(6-pyrazin-2-yl-3-pyridinyl)acetamide;toluene (CID 161435933) is 1-(6-bromo-3-pyridinyl)-2-chloroethanone;N-(6-bromo-3-pyridinyl)-2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]acetamide;4-bromo-1H-pyrrolo[2,3-b]pyridine;(2-methyl-4-pyridinyl)boronic acid;4-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(6-pyrazin-2-yl-3-pyridinyl)acetamide;toluene.

What is the SMILES notation for 1-(6-bromo-3-pyridinyl)-2-chloroethanone;N-(6-bromo-3-pyridinyl)-2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]acetamide;4-bromo-1H-pyrrolo[2,3-b]pyridine;(2-methyl-4-pyridinyl)boronic acid;4-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(6-pyrazin-2-yl-3-pyridinyl)acetamide;toluene?

The canonical SMILES for 1-(6-bromo-3-pyridinyl)-2-chloroethanone;N-(6-bromo-3-pyridinyl)-2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]acetamide;4-bromo-1H-pyrrolo[2,3-b]pyridine;(2-methyl-4-pyridinyl)boronic acid;4-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(6-pyrazin-2-yl-3-pyridinyl)acetamide;toluene is Brc1ccnc2[nH]ccc12.Cc1cc(-c2ccnc3[nH]ccc23)ccn1.Cc1cc(-c2ccnc3c2ccn3CC(=O)Nc2ccc(-c3cnccn3)nc2)ccn1.Cc1cc(-c2ccnc3c2ccn3CC(=O)Nc2ccc(Br)nc2)ccn1.Cc1cc(B(O)O)ccn1.Cc1ccccc1.O=C(CCl)c1ccc(Br)nc1.

What is the InChIKey of 1-(6-bromo-3-pyridinyl)-2-chloroethanone;N-(6-bromo-3-pyridinyl)-2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]acetamide;4-bromo-1H-pyrrolo[2,3-b]pyridine;(2-methyl-4-pyridinyl)boronic acid;4-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(6-pyrazin-2-yl-3-pyridinyl)acetamide;toluene?

The InChIKey is VYQMPHOEBFTWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O.C20H16BrN5O.C13H11N3.C7H5BrClNO.C7H5BrN2.C7H8.C6H8BNO2/c1-16-12-17(4-7-26-16)19-5-8-28-24-20(19)6-11-31(24)15-23(32)30-18-2-3-21(29-13-18)22-14-25-9-10-27-22;1-13-10-14(4-7-22-13)16-5-8-23-20-17(16)6-9-26(20)12-19(27)25-15-2-3-18(21)24-11-15;1-9-8-10(2-5-14-9)11-3-6-15-13-12(11)4-7-16-13;8-7-2-1-5(4-10-7)6(11)3-9;8-6-2-4-10-7-5(6)1-3-9-7;1-7-5-3-2-4-6-7;1-5-4-6(7(9)10)2-3-8-5/h2-14H,15H2,1H3,(H,30,32);2-11H,12H2,1H3,(H,25,27);2-8H,1H3,(H,15,16);1-2,4H,3H2;1-4H,(H,9,10);2-6H,1H3;2-4,9-10H,1H3.

What are the key properties of 1-(6-bromo-3-pyridinyl)-2-chloroethanone;N-(6-bromo-3-pyridinyl)-2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]acetamide;4-bromo-1H-pyrrolo[2,3-b]pyridine;(2-methyl-4-pyridinyl)boronic acid;4-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(6-pyrazin-2-yl-3-pyridinyl)acetamide;toluene?

1-(6-bromo-3-pyridinyl)-2-chloroethanone;N-(6-bromo-3-pyridinyl)-2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]acetamide;4-bromo-1H-pyrrolo[2,3-b]pyridine;(2-methyl-4-pyridinyl)boronic acid;4-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(6-pyrazin-2-yl-3-pyridinyl)acetamide;toluene has a molecular weight of 1713.60 g/mol, XLogP of 16.69, 13 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-bromo-3-pyridinyl)-2-chloroethanone;N-(6-bromo-3-pyridinyl)-2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]acetamide;4-bromo-1H-pyrrolo[2,3-b]pyridine;(2-methyl-4-pyridinyl)boronic acid;4-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2-[4-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(6-pyrazin-2-yl-3-pyridinyl)acetamide;toluene is sourced from PubChem (CID 161435933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).