About [3-[6-[2-[6-(3-benzoyl-2,4-difluorophenyl)-2-pyridinyl]ethyl]-2-pyridinyl]-2,6-difluorophenyl]-phenylmethanone
[3-[6-[2-[6-(3-benzoyl-2,4-difluorophenyl)-2-pyridinyl]ethyl]-2-pyridinyl]-2,6-difluorophenyl]-phenylmethanone (PubChem CID 59342182) has the molecular formula C38H24F4N2O2
and a molecular weight of 616.61 g/mol. Its IUPAC name is [3-[6-[2-[6-(3-benzoyl-2,4-difluorophenyl)-2-pyridinyl]ethyl]-2-pyridinyl]-2,6-difluorophenyl]-phenylmethanone.
Molecular Properties
| Compound Name | [3-[6-[2-[6-(3-benzoyl-2,4-difluorophenyl)-2-pyridinyl]ethyl]-2-pyridinyl]-2,6-difluorophenyl]-phenylmethanone |
|---|
| PubChem CID | 59342182 |
|---|
| Molecular Formula | C38H24F4N2O2 |
|---|
| Molecular Weight | 616.61 g/mol |
|---|
| Exact Mass | 616.18 |
|---|
| IUPAC Name | [3-[6-[2-[6-(3-benzoyl-2,4-difluorophenyl)-2-pyridinyl]ethyl]-2-pyridinyl]-2,6-difluorophenyl]-phenylmethanone |
|---|
| SMILES | O=C(c1ccccc1)c1c(F)ccc(-c2cccc(CCc3cccc(-c4ccc(F)c(C(=O)c5ccccc5)c4F)n3)n2)c1F |
|---|
| InChI | InChI=1S/C38H24F4N2O2/c39-29-21-19-27(35(41)33(29)37(45)23-9-3-1-4-10-23)31-15-7-13-25(43-31)17-18-26-14-8-16-32(44-26)28-20-22-30(40)34(36(28)42)38(46)24-11-5-2-6-12-24/h1-16,19-22H,17-18H2 |
|---|
| InChIKey | ZPLPTDYRNAWRQV-UHFFFAOYSA-N |
|---|
| XLogP | 8.61 |
|---|
| TPSA | 59.92 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 46 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 616.61 |
| LogP ≤ 5 | 8.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze [3-[6-[2-[6-(3-benzoyl-2,4-difluorophenyl)-2-pyridinyl]ethyl]-2-pyridinyl]-2,6-difluorophenyl]-phenylmethanone with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [3-[6-[2-[6-(3-benzoyl-2,4-difluorophenyl)-2-pyridinyl]ethyl]-2-pyridinyl]-2,6-difluorophenyl]-phenylmethanone?
The IUPAC name of [3-[6-[2-[6-(3-benzoyl-2,4-difluorophenyl)-2-pyridinyl]ethyl]-2-pyridinyl]-2,6-difluorophenyl]-phenylmethanone (CID 59342182) is [3-[6-[2-[6-(3-benzoyl-2,4-difluorophenyl)-2-pyridinyl]ethyl]-2-pyridinyl]-2,6-difluorophenyl]-phenylmethanone.
What is the SMILES notation for [3-[6-[2-[6-(3-benzoyl-2,4-difluorophenyl)-2-pyridinyl]ethyl]-2-pyridinyl]-2,6-difluorophenyl]-phenylmethanone?
The canonical SMILES for [3-[6-[2-[6-(3-benzoyl-2,4-difluorophenyl)-2-pyridinyl]ethyl]-2-pyridinyl]-2,6-difluorophenyl]-phenylmethanone is O=C(c1ccccc1)c1c(F)ccc(-c2cccc(CCc3cccc(-c4ccc(F)c(C(=O)c5ccccc5)c4F)n3)n2)c1F.
What is the InChIKey of [3-[6-[2-[6-(3-benzoyl-2,4-difluorophenyl)-2-pyridinyl]ethyl]-2-pyridinyl]-2,6-difluorophenyl]-phenylmethanone?
The InChIKey is ZPLPTDYRNAWRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24F4N2O2/c39-29-21-19-27(35(41)33(29)37(45)23-9-3-1-4-10-23)31-15-7-13-25(43-31)17-18-26-14-8-16-32(44-26)28-20-22-30(40)34(36(28)42)38(46)24-11-5-2-6-12-24/h1-16,19-22H,17-18H2.
What are the key properties of [3-[6-[2-[6-(3-benzoyl-2,4-difluorophenyl)-2-pyridinyl]ethyl]-2-pyridinyl]-2,6-difluorophenyl]-phenylmethanone?
[3-[6-[2-[6-(3-benzoyl-2,4-difluorophenyl)-2-pyridinyl]ethyl]-2-pyridinyl]-2,6-difluorophenyl]-phenylmethanone has a molecular weight of 616.61 g/mol, XLogP of 8.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[2-[6-(3-benzoyl-2,4-difluorophenyl)-2-pyridinyl]ethyl]-2-pyridinyl]-2,6-difluorophenyl]-phenylmethanone is sourced from PubChem (CID 59342182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).