About [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
[1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 18410183) has the molecular formula C31H30FN5O
and a molecular weight of 507.61 g/mol. Its IUPAC name is [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone |
|---|
| PubChem CID | 18410183 |
|---|
| Molecular Formula | C31H30FN5O |
|---|
| Molecular Weight | 507.61 g/mol |
|---|
| Exact Mass | 507.24 |
|---|
| IUPAC Name | [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone |
|---|
| SMILES | CN1CCN(C(=O)c2cn(Cc3cncn3Cc3ccccc3F)cc2-c2cccc3ccccc23)CC1 |
|---|
| InChI | InChI=1S/C31H30FN5O/c1-34-13-15-36(16-14-34)31(38)29-21-35(20-28(29)27-11-6-9-23-7-2-4-10-26(23)27)19-25-17-33-22-37(25)18-24-8-3-5-12-30(24)32/h2-12,17,20-22H,13-16,18-19H2,1H3 |
|---|
| InChIKey | VQXGSBVBEUHCTO-UHFFFAOYSA-N |
|---|
| XLogP | 5.13 |
|---|
| TPSA | 46.30 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 507.61 |
| LogP ≤ 5 | 5.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone 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 [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 18410183) is [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cn(Cc3cncn3Cc3ccccc3F)cc2-c2cccc3ccccc23)CC1.
What is the InChIKey of [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VQXGSBVBEUHCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O/c1-34-13-15-36(16-14-34)31(38)29-21-35(20-28(29)27-11-6-9-23-7-2-4-10-26(23)27)19-25-17-33-22-37(25)18-24-8-3-5-12-30(24)32/h2-12,17,20-22H,13-16,18-19H2,1H3.
What are the key properties of [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 507.61 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 18410183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).