About 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (PubChem CID 25069875) has the molecular formula C26H29ClFN5O4S
and a molecular weight of 562.07 g/mol. Its IUPAC name is 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.
Molecular Properties
| Compound Name | 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one |
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| PubChem CID | 25069875 |
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| Molecular Formula | C26H29ClFN5O4S |
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| Molecular Weight | 562.07 g/mol |
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| Exact Mass | 561.16 |
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| IUPAC Name | 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one |
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| SMILES | CC1(COc2c(N3CCN(S(=O)(=O)Cc4cc(N)ccc4F)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1 |
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| InChI | InChI=1S/C26H29ClFN5O4S/c1-26(7-8-26)17-37-24-23(15-30-33(25(24)34)21-4-2-3-19(27)14-21)31-9-11-32(12-10-31)38(35,36)16-18-13-20(29)5-6-22(18)28/h2-6,13-15H,7-12,16-17,29H2,1H3 |
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| InChIKey | LDKOFLYNBWQZIN-UHFFFAOYSA-N |
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| XLogP | 3.44 |
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| TPSA | 110.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 562.07 |
| LogP ≤ 5 | 3.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The IUPAC name of 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (CID 25069875) is 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.
What is the SMILES notation for 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The canonical SMILES for 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is CC1(COc2c(N3CCN(S(=O)(=O)Cc4cc(N)ccc4F)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1.
What is the InChIKey of 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The InChIKey is LDKOFLYNBWQZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O4S/c1-26(7-8-26)17-37-24-23(15-30-33(25(24)34)21-4-2-3-19(27)14-21)31-9-11-32(12-10-31)38(35,36)16-18-13-20(29)5-6-22(18)28/h2-6,13-15H,7-12,16-17,29H2,1H3.
What are the key properties of 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one has a molecular weight of 562.07 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 25069875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).