6-[1-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-1-phenylethyl]pyridine-2-carboxylic acid

C24H17F2N3O2 — CID 59399465

IUPAC6-[1-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-1-phenylethyl]pyridine-2-carboxylic acid
SMILESCC(c1ccccc1)(c1cccc(C(=O)O)n1)c1cccc(-c2ccc(F)nc2F)n1
InChIInChI=1S/C24H17F2N3O2/c1-24(15-7-3-2-4-8-15,20-12-6-10-18(28-20)23(30)31)19-11-5-9-17(27-19)16-13-14-21(25)29-22(16)26/h2-14H,1H3,(H,30,31)
InChIKeyJIRILVHFUNLVAZ-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.87
Rot. Bonds5

About 6-[1-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-1-phenylethyl]pyridine-2-carboxylic acid

6-[1-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-1-phenylethyl]pyridine-2-carboxylic acid (PubChem CID 59399465) has the molecular formula C24H17F2N3O2 and a molecular weight of 417.42 g/mol. Its IUPAC name is 6-[1-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-1-phenylethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-1-phenylethyl]pyridine-2-carboxylic acid
PubChem CID59399465
Molecular FormulaC24H17F2N3O2
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name6-[1-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-1-phenylethyl]pyridine-2-carboxylic acid
SMILESCC(c1ccccc1)(c1cccc(C(=O)O)n1)c1cccc(-c2ccc(F)nc2F)n1
InChIInChI=1S/C24H17F2N3O2/c1-24(15-7-3-2-4-8-15,20-12-6-10-18(28-20)23(30)31)19-11-5-9-17(27-19)16-13-14-21(25)29-22(16)26/h2-14H,1H3,(H,30,31)
InChIKeyJIRILVHFUNLVAZ-UHFFFAOYSA-N
XLogP4.87
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.87
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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Related Compounds

6-[2-[4-(3,5-difluorophenyl)-6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
CID 59399154
6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-3-phenylpyridine-2-carboxylic acid
CID 59399388
6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]oxy]pyridine-2-carboxylic acid
CID 59399092
6-[2-[6-(2,6-difluoro-3-pyridinyl)-3-fluoro-2-pyridinyl]propan-2-yl]-5-fluoropyridine-2-carboxylic acid
CID 59399067
3-[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]hexan-2-yl]-2-pyridinyl]-2,6-difluoropyridine
CID 140602566
1-[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]cyclohexan-1-ol
CID 59399081
6-(2-methyl-3-oxobutan-2-yl)pyridine-2-carboxylic acid
CID 118860112
4-[[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine
CID 140602558
6-[2-(dimethylsulfamoyl)phenyl]pyridine-2-carboxylic acid
CID 53224571
6-(trifluoromethyl)pyridine-2-carbonyl fluoride
CID 174756442
6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 133089695
CID 91986542
CID 91986542

Frequently Asked Questions

What is the IUPAC name of 6-[1-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-1-phenylethyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[1-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-1-phenylethyl]pyridine-2-carboxylic acid (CID 59399465) is 6-[1-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-1-phenylethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[1-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-1-phenylethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[1-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-1-phenylethyl]pyridine-2-carboxylic acid is CC(c1ccccc1)(c1cccc(C(=O)O)n1)c1cccc(-c2ccc(F)nc2F)n1.
What is the InChIKey of 6-[1-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-1-phenylethyl]pyridine-2-carboxylic acid?
The InChIKey is JIRILVHFUNLVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O2/c1-24(15-7-3-2-4-8-15,20-12-6-10-18(28-20)23(30)31)19-11-5-9-17(27-19)16-13-14-21(25)29-22(16)26/h2-14H,1H3,(H,30,31).
What are the key properties of 6-[1-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-1-phenylethyl]pyridine-2-carboxylic acid?
6-[1-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-1-phenylethyl]pyridine-2-carboxylic acid has a molecular weight of 417.42 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-1-phenylethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59399465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).