About 2-fluoro-N-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
2-fluoro-N-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393571) has the molecular formula C26H22F4N6O3
and a molecular weight of 542.49 g/mol. Its IUPAC name is 2-fluoro-N-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | 2-fluoro-N-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide |
|---|
| PubChem CID | 118393571 |
|---|
| Molecular Formula | C26H22F4N6O3 |
|---|
| Molecular Weight | 542.49 g/mol |
|---|
| Exact Mass | 542.17 |
|---|
| IUPAC Name | 2-fluoro-N-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide |
|---|
| SMILES | Cn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)NCCO)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1 |
|---|
| InChI | InChI=1S/C26H22F4N6O3/c1-36-9-7-20(35-36)16-11-17(19(27)12-18(16)26(28,29)30)25(39)33-21-14-32-22(13-23(38)31-8-10-37)34-24(21)15-5-3-2-4-6-15/h2-7,9,11-12,14,37H,8,10,13H2,1H3,(H,31,38)(H,33,39) |
|---|
| InChIKey | OKJNVEFPZGJSEZ-UHFFFAOYSA-N |
|---|
| XLogP | 3.61 |
|---|
| TPSA | 122.03 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 542.49 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 2-fluoro-N-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide 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 2-fluoro-N-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393571) is 2-fluoro-N-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)NCCO)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-N-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is OKJNVEFPZGJSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O3/c1-36-9-7-20(35-36)16-11-17(19(27)12-18(16)26(28,29)30)25(39)33-21-14-32-22(13-23(38)31-8-10-37)34-24(21)15-5-3-2-4-6-15/h2-7,9,11-12,14,37H,8,10,13H2,1H3,(H,31,38)(H,33,39).
What are the key properties of 2-fluoro-N-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-N-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 542.49 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).