6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid

C25H19F2N3O2 — CID 59399388

About 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid

6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid (PubChem CID 59399388) has the molecular formula C25H19F2N3O2 and a molecular weight of 431.44 g/mol. Its IUPAC name is 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid
• PubChem CID: 59399388
• Molecular Formula: C25H19F2N3O2
• Molecular Weight: 431.44 g/mol
• Exact Mass: 431.14
• IUPAC Name: 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid
• SMILES: CC(C)(c1cccc(-c2ccc(F)nc2F)n1)c1ccc(-c2ccccc2)c(C(=O)O)n1
• InChI: InChI=1S/C25H19F2N3O2/c1-25(2,19-10-6-9-18(28-19)17-12-14-21(26)30-23(17)27)20-13-11-16(22(29-20)24(31)32)15-7-4-3-5-8-15/h3-14H,1-2H3,(H,31,32)
• InChIKey: MHAXUAUGPUMINJ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.44
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid?

The IUPAC name of 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid (CID 59399388) is 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid.

What is the SMILES notation for 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid?

The canonical SMILES for 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid is CC(C)(c1cccc(-c2ccc(F)nc2F)n1)c1ccc(-c2ccccc2)c(C(=O)O)n1.

What is the InChIKey of 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid?

The InChIKey is MHAXUAUGPUMINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O2/c1-25(2,19-10-6-9-18(28-19)17-12-14-21(26)30-23(17)27)20-13-11-16(22(29-20)24(31)32)15-7-4-3-5-8-15/h3-14H,1-2H3,(H,31,32).

What are the key properties of 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid?

6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid has a molecular weight of 431.44 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid is sourced from PubChem (CID 59399388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).