About [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone (PubChem CID 154679573) has the molecular formula C26H28FN5O5
and a molecular weight of 509.54 g/mol. Its IUPAC name is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone |
|---|
| PubChem CID | 154679573 |
|---|
| Molecular Formula | C26H28FN5O5 |
|---|
| Molecular Weight | 509.54 g/mol |
|---|
| Exact Mass | 509.21 |
|---|
| IUPAC Name | [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone |
|---|
| SMILES | COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCN(C)CC5CO)cc4)no3)c2cc1F |
|---|
| InChI | InChI=1S/C26H28FN5O5/c1-31-7-8-32(18(14-31)15-33)26(34)17-5-3-16(4-6-17)21-12-24(37-30-21)25-19-11-20(27)23(36-10-9-35-2)13-22(19)28-29-25/h3-6,11-13,18,33H,7-10,14-15H2,1-2H3,(H,28,29) |
|---|
| InChIKey | PCRGFIPVHAICMQ-UHFFFAOYSA-N |
|---|
| XLogP | 2.80 |
|---|
| TPSA | 116.95 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 509.54 |
| LogP ≤ 5 | 2.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(hydroxymethyl)-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 [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
The IUPAC name of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone (CID 154679573) is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCN(C)CC5CO)cc4)no3)c2cc1F.
What is the InChIKey of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
The InChIKey is PCRGFIPVHAICMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O5/c1-31-7-8-32(18(14-31)15-33)26(34)17-5-3-16(4-6-17)21-12-24(37-30-21)25-19-11-20(27)23(36-10-9-35-2)13-22(19)28-29-25/h3-6,11-13,18,33H,7-10,14-15H2,1-2H3,(H,28,29).
What are the key properties of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone has a molecular weight of 509.54 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 154679573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).