2-chloro-6-methylpyridine-4-carbonitrile;2-methyl-6-pyridin-3-ylpyridine-4-carbonitrile;(2-methyl-6-pyridin-3-yl-4-pyridinyl)methanamine;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid

C38H34BClF3N9O4 — CID 161427532

About 2-chloro-6-methylpyridine-4-carbonitrile;2-methyl-6-pyridin-3-ylpyridine-4-carbonitrile;(2-methyl-6-pyridin-3-yl-4-pyridinyl)methanamine;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid

2-chloro-6-methylpyridine-4-carbonitrile;2-methyl-6-pyridin-3-ylpyridine-4-carbonitrile;(2-methyl-6-pyridin-3-yl-4-pyridinyl)methanamine;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid (PubChem CID 161427532) has the molecular formula C38H34BClF3N9O4 and a molecular weight of 784.01 g/mol. Its IUPAC name is 2-chloro-6-methylpyridine-4-carbonitrile;2-methyl-6-pyridin-3-ylpyridine-4-carbonitrile;(2-methyl-6-pyridin-3-yl-4-pyridinyl)methanamine;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-chloro-6-methylpyridine-4-carbonitrile;2-methyl-6-pyridin-3-ylpyridine-4-carbonitrile;(2-methyl-6-pyridin-3-yl-4-pyridinyl)methanamine;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 161427532
• Molecular Formula: C38H34BClF3N9O4
• Molecular Weight: 784.01 g/mol
• Exact Mass: 783.25
• IUPAC Name: 2-chloro-6-methylpyridine-4-carbonitrile;2-methyl-6-pyridin-3-ylpyridine-4-carbonitrile;(2-methyl-6-pyridin-3-yl-4-pyridinyl)methanamine;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C#N)cc(-c2cccnc2)n1.Cc1cc(C#N)cc(Cl)n1.Cc1cc(CN)cc(-c2cccnc2)n1.O=C(O)C(F)(F)F.OB(O)c1cccnc1
• InChI: InChI=1S/C12H13N3.C12H9N3.C7H5ClN2.C5H6BNO2.C2HF3O2/c2*1-9-5-10(7-13)6-12(15-9)11-3-2-4-14-8-11;1-5-2-6(4-9)3-7(8)10-5;8-6(9)5-2-1-3-7-4-5;3-2(4,5)1(6)7/h2-6,8H,7,13H2,1H3;2-6,8H,1H3;2-3H,1H3;1-4,8-9H;(H,6,7)
• InChIKey: IQGPPTIYOCERME-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 228.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.01
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methylpyridine-4-carbonitrile;2-methyl-6-pyridin-3-ylpyridine-4-carbonitrile;(2-methyl-6-pyridin-3-yl-4-pyridinyl)methanamine;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-chloro-6-methylpyridine-4-carbonitrile;2-methyl-6-pyridin-3-ylpyridine-4-carbonitrile;(2-methyl-6-pyridin-3-yl-4-pyridinyl)methanamine;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid (CID 161427532) is 2-chloro-6-methylpyridine-4-carbonitrile;2-methyl-6-pyridin-3-ylpyridine-4-carbonitrile;(2-methyl-6-pyridin-3-yl-4-pyridinyl)methanamine;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-chloro-6-methylpyridine-4-carbonitrile;2-methyl-6-pyridin-3-ylpyridine-4-carbonitrile;(2-methyl-6-pyridin-3-yl-4-pyridinyl)methanamine;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-chloro-6-methylpyridine-4-carbonitrile;2-methyl-6-pyridin-3-ylpyridine-4-carbonitrile;(2-methyl-6-pyridin-3-yl-4-pyridinyl)methanamine;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid is Cc1cc(C#N)cc(-c2cccnc2)n1.Cc1cc(C#N)cc(Cl)n1.Cc1cc(CN)cc(-c2cccnc2)n1.O=C(O)C(F)(F)F.OB(O)c1cccnc1.

What is the InChIKey of 2-chloro-6-methylpyridine-4-carbonitrile;2-methyl-6-pyridin-3-ylpyridine-4-carbonitrile;(2-methyl-6-pyridin-3-yl-4-pyridinyl)methanamine;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid?

The InChIKey is IQGPPTIYOCERME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3.C12H9N3.C7H5ClN2.C5H6BNO2.C2HF3O2/c2*1-9-5-10(7-13)6-12(15-9)11-3-2-4-14-8-11;1-5-2-6(4-9)3-7(8)10-5;8-6(9)5-2-1-3-7-4-5;3-2(4,5)1(6)7/h2-6,8H,7,13H2,1H3;2-6,8H,1H3;2-3H,1H3;1-4,8-9H;(H,6,7).

What are the key properties of 2-chloro-6-methylpyridine-4-carbonitrile;2-methyl-6-pyridin-3-ylpyridine-4-carbonitrile;(2-methyl-6-pyridin-3-yl-4-pyridinyl)methanamine;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid?

2-chloro-6-methylpyridine-4-carbonitrile;2-methyl-6-pyridin-3-ylpyridine-4-carbonitrile;(2-methyl-6-pyridin-3-yl-4-pyridinyl)methanamine;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid has a molecular weight of 784.01 g/mol, XLogP of 5.54, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-methylpyridine-4-carbonitrile;2-methyl-6-pyridin-3-ylpyridine-4-carbonitrile;(2-methyl-6-pyridin-3-yl-4-pyridinyl)methanamine;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161427532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).