2-fluoro-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine

C24H17F4N3O — CID 118073511

IUPAC2-fluoro-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine
SMILESFc1ccc(-c2ccccc2Cc2cccc(-c3ccc(OCC(F)(F)F)nc3)n2)cn1
InChIInChI=1S/C24H17F4N3O/c25-22-10-8-17(13-29-22)20-6-2-1-4-16(20)12-19-5-3-7-21(31-19)18-9-11-23(30-14-18)32-15-24(26,27)28/h1-11,13-14H,12,15H2
InChIKeyPKZXWZYQCXRGIW-UHFFFAOYSA-N
MW439.41 g/mol
LogP5.88
Rot. Bonds6

About 2-fluoro-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine

2-fluoro-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine (PubChem CID 118073511) has the molecular formula C24H17F4N3O and a molecular weight of 439.41 g/mol. Its IUPAC name is 2-fluoro-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine.

Molecular Properties

Compound Name2-fluoro-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine
PubChem CID118073511
Molecular FormulaC24H17F4N3O
Molecular Weight439.41 g/mol
Exact Mass439.13
IUPAC Name2-fluoro-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine
SMILESFc1ccc(-c2ccccc2Cc2cccc(-c3ccc(OCC(F)(F)F)nc3)n2)cn1
InChIInChI=1S/C24H17F4N3O/c25-22-10-8-17(13-29-22)20-6-2-1-4-16(20)12-19-5-3-7-21(31-19)18-9-11-23(30-14-18)32-15-24(26,27)28/h1-11,13-14H,12,15H2
InChIKeyPKZXWZYQCXRGIW-UHFFFAOYSA-N
XLogP5.88
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 55.88
H-Bond Donors ≤ 50
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 2-fluoro-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine?
The IUPAC name of 2-fluoro-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine (CID 118073511) is 2-fluoro-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine.
What is the SMILES notation for 2-fluoro-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine?
The canonical SMILES for 2-fluoro-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine is Fc1ccc(-c2ccccc2Cc2cccc(-c3ccc(OCC(F)(F)F)nc3)n2)cn1.
What is the InChIKey of 2-fluoro-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine?
The InChIKey is PKZXWZYQCXRGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O/c25-22-10-8-17(13-29-22)20-6-2-1-4-16(20)12-19-5-3-7-21(31-19)18-9-11-23(30-14-18)32-15-24(26,27)28/h1-11,13-14H,12,15H2.
What are the key properties of 2-fluoro-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine?
2-fluoro-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine has a molecular weight of 439.41 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine is sourced from PubChem (CID 118073511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).