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

C25H19F2N3O2 — CID 59399388

IUPAC6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid
SMILESCC(C)(c1cccc(-c2ccc(F)nc2F)n1)c1ccc(-c2ccccc2)c(C(=O)O)n1
InChIInChI=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)
InChIKeyMHAXUAUGPUMINJ-UHFFFAOYSA-N
MW431.44 g/mol
LogP5.51
Rot. Bonds5

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 Name6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid
PubChem CID59399388
Molecular FormulaC25H19F2N3O2
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid
SMILESCC(C)(c1cccc(-c2ccc(F)nc2F)n1)c1ccc(-c2ccccc2)c(C(=O)O)n1
InChIInChI=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)
InChIKeyMHAXUAUGPUMINJ-UHFFFAOYSA-N
XLogP5.51
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).