About N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide
N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide (PubChem CID 154457847) has the molecular formula C28H33ClFN5O2
and a molecular weight of 526.06 g/mol. Its IUPAC name is N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide.
Molecular Properties
| Compound Name | N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide |
|---|
| PubChem CID | 154457847 |
|---|
| Molecular Formula | C28H33ClFN5O2 |
|---|
| Molecular Weight | 526.06 g/mol |
|---|
| Exact Mass | 525.23 |
|---|
| IUPAC Name | N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide |
|---|
| SMILES | CCN1CCC(CC(=O)NCc2ccc(-c3cc(Nc4ccc(Cl)cc4CF)ccc3O)nc2N)CC1 |
|---|
| InChI | InChI=1S/C28H33ClFN5O2/c1-2-35-11-9-18(10-12-35)13-27(37)32-17-19-3-6-25(34-28(19)31)23-15-22(5-8-26(23)36)33-24-7-4-21(29)14-20(24)16-30/h3-8,14-15,18,33,36H,2,9-13,16-17H2,1H3,(H2,31,34)(H,32,37) |
|---|
| InChIKey | MMHMODJBUFLXKJ-UHFFFAOYSA-N |
|---|
| XLogP | 5.64 |
|---|
| TPSA | 103.51 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 526.06 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroquinone', 'substructure': 'N/A'} |
|---|
Analyze N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide 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 N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide?
The IUPAC name of N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide (CID 154457847) is N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide?
The canonical SMILES for N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide is CCN1CCC(CC(=O)NCc2ccc(-c3cc(Nc4ccc(Cl)cc4CF)ccc3O)nc2N)CC1.
What is the InChIKey of N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide?
The InChIKey is MMHMODJBUFLXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O2/c1-2-35-11-9-18(10-12-35)13-27(37)32-17-19-3-6-25(34-28(19)31)23-15-22(5-8-26(23)36)33-24-7-4-21(29)14-20(24)16-30/h3-8,14-15,18,33,36H,2,9-13,16-17H2,1H3,(H2,31,34)(H,32,37).
What are the key properties of N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide?
N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide has a molecular weight of 526.06 g/mol, XLogP of 5.64, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide is sourced from PubChem (CID 154457847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).