6-[2-[4-(3,5-difluorophenyl)-6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid

C25H17F4N3O2 — CID 59399154

About 6-[2-[4-(3,5-difluorophenyl)-6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid

6-[2-[4-(3,5-difluorophenyl)-6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid (PubChem CID 59399154) has the molecular formula C25H17F4N3O2 and a molecular weight of 467.42 g/mol. Its IUPAC name is 6-[2-[4-(3,5-difluorophenyl)-6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[4-(3,5-difluorophenyl)-6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 59399154
• Molecular Formula: C25H17F4N3O2
• Molecular Weight: 467.42 g/mol
• Exact Mass: 467.13
• IUPAC Name: 6-[2-[4-(3,5-difluorophenyl)-6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
• SMILES: CC(C)(c1cccc(C(=O)O)n1)c1cc(-c2cc(F)cc(F)c2)cc(-c2ccc(F)nc2F)n1
• InChI: InChI=1S/C25H17F4N3O2/c1-25(2,20-5-3-4-18(30-20)24(33)34)21-11-14(13-8-15(26)12-16(27)9-13)10-19(31-21)17-6-7-22(28)32-23(17)29/h3-12H,1-2H3,(H,33,34)
• InChIKey: JKEOWGWCYRBOJW-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.42
LogP ≤ 5	5.79
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-[4-(3,5-difluorophenyl)-6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[2-[4-(3,5-difluorophenyl)-6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid (CID 59399154) is 6-[2-[4-(3,5-difluorophenyl)-6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[2-[4-(3,5-difluorophenyl)-6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[2-[4-(3,5-difluorophenyl)-6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid is CC(C)(c1cccc(C(=O)O)n1)c1cc(-c2cc(F)cc(F)c2)cc(-c2ccc(F)nc2F)n1.

What is the InChIKey of 6-[2-[4-(3,5-difluorophenyl)-6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?

The InChIKey is JKEOWGWCYRBOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N3O2/c1-25(2,20-5-3-4-18(30-20)24(33)34)21-11-14(13-8-15(26)12-16(27)9-13)10-19(31-21)17-6-7-22(28)32-23(17)29/h3-12H,1-2H3,(H,33,34).

What are the key properties of 6-[2-[4-(3,5-difluorophenyl)-6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?

6-[2-[4-(3,5-difluorophenyl)-6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid has a molecular weight of 467.42 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-(3,5-difluorophenyl)-6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59399154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).