About N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methylpiperidin-4-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methylpiperidin-4-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 168985204) has the molecular formula C29H36ClFN8O
and a molecular weight of 567.11 g/mol. Its IUPAC name is N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methylpiperidin-4-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide.
Molecular Properties
| Compound Name | N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methylpiperidin-4-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide |
|---|
| PubChem CID | 168985204 |
|---|
| Molecular Formula | C29H36ClFN8O |
|---|
| Molecular Weight | 567.11 g/mol |
|---|
| Exact Mass | 566.27 |
|---|
| IUPAC Name | N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methylpiperidin-4-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide |
|---|
| SMILES | CN1CCC(c2nnc(-c3cc(Cl)ccc3F)cc2Nc2ccnc(NC(=O)CCN3CCN(C)CC3)c2)CC1 |
|---|
| InChI | InChI=1S/C29H36ClFN8O/c1-37-10-6-20(7-11-37)29-26(19-25(35-36-29)23-17-21(30)3-4-24(23)31)33-22-5-9-32-27(18-22)34-28(40)8-12-39-15-13-38(2)14-16-39/h3-5,9,17-20H,6-8,10-16H2,1-2H3,(H2,32,33,34,35,40) |
|---|
| InChIKey | MUUYGDVSUODMNK-UHFFFAOYSA-N |
|---|
| XLogP | 4.46 |
|---|
| TPSA | 89.52 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 567.11 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methylpiperidin-4-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide 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-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methylpiperidin-4-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methylpiperidin-4-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (CID 168985204) is N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methylpiperidin-4-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methylpiperidin-4-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methylpiperidin-4-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is CN1CCC(c2nnc(-c3cc(Cl)ccc3F)cc2Nc2ccnc(NC(=O)CCN3CCN(C)CC3)c2)CC1.
What is the InChIKey of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methylpiperidin-4-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is MUUYGDVSUODMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClFN8O/c1-37-10-6-20(7-11-37)29-26(19-25(35-36-29)23-17-21(30)3-4-24(23)31)33-22-5-9-32-27(18-22)34-28(40)8-12-39-15-13-38(2)14-16-39/h3-5,9,17-20H,6-8,10-16H2,1-2H3,(H2,32,33,34,35,40).
What are the key properties of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methylpiperidin-4-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methylpiperidin-4-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 567.11 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methylpiperidin-4-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 168985204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).