About [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 139359476) has the molecular formula C22H26F2N8O3S
and a molecular weight of 520.57 g/mol. Its IUPAC name is [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone |
|---|
| PubChem CID | 139359476 |
|---|
| Molecular Formula | C22H26F2N8O3S |
|---|
| Molecular Weight | 520.57 g/mol |
|---|
| Exact Mass | 520.18 |
|---|
| IUPAC Name | [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone |
|---|
| SMILES | CS(=O)(=O)N1CCN(C(=O)C2CCCN(c3cc(-c4cnc5ccc(C(F)F)nn45)ncn3)C2)CC1 |
|---|
| InChI | InChI=1S/C22H26F2N8O3S/c1-36(34,35)31-9-7-29(8-10-31)22(33)15-3-2-6-30(13-15)20-11-17(26-14-27-20)18-12-25-19-5-4-16(21(23)24)28-32(18)19/h4-5,11-12,14-15,21H,2-3,6-10,13H2,1H3 |
|---|
| InChIKey | AHLPDBQFPPRVMC-UHFFFAOYSA-N |
|---|
| XLogP | 1.44 |
|---|
| TPSA | 116.90 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 520.57 |
| LogP ≤ 5 | 1.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-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-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 139359476) is [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)C2CCCN(c3cc(-c4cnc5ccc(C(F)F)nn45)ncn3)C2)CC1.
What is the InChIKey of [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is AHLPDBQFPPRVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N8O3S/c1-36(34,35)31-9-7-29(8-10-31)22(33)15-3-2-6-30(13-15)20-11-17(26-14-27-20)18-12-25-19-5-4-16(21(23)24)28-32(18)19/h4-5,11-12,14-15,21H,2-3,6-10,13H2,1H3.
What are the key properties of [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 520.57 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 139359476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).