6-[2-[6-(2,6-difluoro-3-pyridinyl)-4-pyridin-2-yl-2-pyridinyl]propan-2-yl]-4-phenylpyridine-2-carboxylic acid

C30H22F2N4O2 — CID 59399300

IUPAC6-[2-[6-(2,6-difluoro-3-pyridinyl)-4-pyridin-2-yl-2-pyridinyl]propan-2-yl]-4-phenylpyridine-2-carboxylic acid
SMILESCC(C)(c1cc(-c2ccccc2)cc(C(=O)O)n1)c1cc(-c2ccccn2)cc(-c2ccc(F)nc2F)n1
InChIInChI=1S/C30H22F2N4O2/c1-30(2,25-16-19(14-24(35-25)29(37)38)18-8-4-3-5-9-18)26-17-20(22-10-6-7-13-33-22)15-23(34-26)21-11-12-27(31)36-28(21)32/h3-17H,1-2H3,(H,37,38)
InChIKeyIMMAEQAUJAKCTM-UHFFFAOYSA-N
MW508.53 g/mol
LogP6.57
Rot. Bonds6

About 6-[2-[6-(2,6-difluoro-3-pyridinyl)-4-pyridin-2-yl-2-pyridinyl]propan-2-yl]-4-phenylpyridine-2-carboxylic acid

6-[2-[6-(2,6-difluoro-3-pyridinyl)-4-pyridin-2-yl-2-pyridinyl]propan-2-yl]-4-phenylpyridine-2-carboxylic acid (PubChem CID 59399300) has the molecular formula C30H22F2N4O2 and a molecular weight of 508.53 g/mol. Its IUPAC name is 6-[2-[6-(2,6-difluoro-3-pyridinyl)-4-pyridin-2-yl-2-pyridinyl]propan-2-yl]-4-phenylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[6-(2,6-difluoro-3-pyridinyl)-4-pyridin-2-yl-2-pyridinyl]propan-2-yl]-4-phenylpyridine-2-carboxylic acid
PubChem CID59399300
Molecular FormulaC30H22F2N4O2
Molecular Weight508.53 g/mol
Exact Mass508.17
IUPAC Name6-[2-[6-(2,6-difluoro-3-pyridinyl)-4-pyridin-2-yl-2-pyridinyl]propan-2-yl]-4-phenylpyridine-2-carboxylic acid
SMILESCC(C)(c1cc(-c2ccccc2)cc(C(=O)O)n1)c1cc(-c2ccccn2)cc(-c2ccc(F)nc2F)n1
InChIInChI=1S/C30H22F2N4O2/c1-30(2,25-16-19(14-24(35-25)29(37)38)18-8-4-3-5-9-18)26-17-20(22-10-6-7-13-33-22)15-23(34-26)21-11-12-27(31)36-28(21)32/h3-17H,1-2H3,(H,37,38)
InChIKeyIMMAEQAUJAKCTM-UHFFFAOYSA-N
XLogP6.57
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-pyridin-2-yl-2-pyridinyl]propan-2-yl]-4-phenylpyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[6-(2,6-difluoro-3-pyridinyl)-4-pyridin-2-yl-2-pyridinyl]propan-2-yl]-4-phenylpyridine-2-carboxylic acid (CID 59399300) is 6-[2-[6-(2,6-difluoro-3-pyridinyl)-4-pyridin-2-yl-2-pyridinyl]propan-2-yl]-4-phenylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[6-(2,6-difluoro-3-pyridinyl)-4-pyridin-2-yl-2-pyridinyl]propan-2-yl]-4-phenylpyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[6-(2,6-difluoro-3-pyridinyl)-4-pyridin-2-yl-2-pyridinyl]propan-2-yl]-4-phenylpyridine-2-carboxylic acid is CC(C)(c1cc(-c2ccccc2)cc(C(=O)O)n1)c1cc(-c2ccccn2)cc(-c2ccc(F)nc2F)n1.
What is the InChIKey of 6-[2-[6-(2,6-difluoro-3-pyridinyl)-4-pyridin-2-yl-2-pyridinyl]propan-2-yl]-4-phenylpyridine-2-carboxylic acid?
The InChIKey is IMMAEQAUJAKCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F2N4O2/c1-30(2,25-16-19(14-24(35-25)29(37)38)18-8-4-3-5-9-18)26-17-20(22-10-6-7-13-33-22)15-23(34-26)21-11-12-27(31)36-28(21)32/h3-17H,1-2H3,(H,37,38).
What are the key properties of 6-[2-[6-(2,6-difluoro-3-pyridinyl)-4-pyridin-2-yl-2-pyridinyl]propan-2-yl]-4-phenylpyridine-2-carboxylic acid?
6-[2-[6-(2,6-difluoro-3-pyridinyl)-4-pyridin-2-yl-2-pyridinyl]propan-2-yl]-4-phenylpyridine-2-carboxylic acid has a molecular weight of 508.53 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-(2,6-difluoro-3-pyridinyl)-4-pyridin-2-yl-2-pyridinyl]propan-2-yl]-4-phenylpyridine-2-carboxylic acid is sourced from PubChem (CID 59399300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).