About 2-fluoro-N-methyl-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide
2-fluoro-N-methyl-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide (PubChem CID 127026430) has the molecular formula C27H23FN8O2
and a molecular weight of 510.53 g/mol. Its IUPAC name is 2-fluoro-N-methyl-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide.
Molecular Properties
| Compound Name | 2-fluoro-N-methyl-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide |
|---|
| PubChem CID | 127026430 |
|---|
| Molecular Formula | C27H23FN8O2 |
|---|
| Molecular Weight | 510.53 g/mol |
|---|
| Exact Mass | 510.19 |
|---|
| IUPAC Name | 2-fluoro-N-methyl-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide |
|---|
| SMILES | CNC(=O)c1ccc(-c2ccc(=O)n(Cc3cccc(Nc4ncc(-c5cnn(C)c5)cn4)c3)n2)cc1F |
|---|
| InChI | InChI=1S/C27H23FN8O2/c1-29-26(38)22-7-6-18(11-23(22)28)24-8-9-25(37)36(34-24)15-17-4-3-5-21(10-17)33-27-30-12-19(13-31-27)20-14-32-35(2)16-20/h3-14,16H,15H2,1-2H3,(H,29,38)(H,30,31,33) |
|---|
| InChIKey | ITMGBWGCDVZVHY-UHFFFAOYSA-N |
|---|
| XLogP | 3.39 |
|---|
| TPSA | 119.62 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 510.53 |
| LogP ≤ 5 | 3.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 2-fluoro-N-methyl-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]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-methyl-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-methyl-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide (CID 127026430) is 2-fluoro-N-methyl-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-methyl-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-methyl-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide is CNC(=O)c1ccc(-c2ccc(=O)n(Cc3cccc(Nc4ncc(-c5cnn(C)c5)cn4)c3)n2)cc1F.
What is the InChIKey of 2-fluoro-N-methyl-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide?
The InChIKey is ITMGBWGCDVZVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8O2/c1-29-26(38)22-7-6-18(11-23(22)28)24-8-9-25(37)36(34-24)15-17-4-3-5-21(10-17)33-27-30-12-19(13-31-27)20-14-32-35(2)16-20/h3-14,16H,15H2,1-2H3,(H,29,38)(H,30,31,33).
What are the key properties of 2-fluoro-N-methyl-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide?
2-fluoro-N-methyl-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide has a molecular weight of 510.53 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide is sourced from PubChem (CID 127026430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).