About 4-[[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-cyclopropylamino]-3-fluorobenzonitrile
4-[[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-cyclopropylamino]-3-fluorobenzonitrile (PubChem CID 168963326) has the molecular formula C25H30ClFN6O2S
and a molecular weight of 533.07 g/mol. Its IUPAC name is 4-[[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-cyclopropylamino]-3-fluorobenzonitrile.
Molecular Properties
| Compound Name | 4-[[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-cyclopropylamino]-3-fluorobenzonitrile |
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| PubChem CID | 168963326 |
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| Molecular Formula | C25H30ClFN6O2S |
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| Molecular Weight | 533.07 g/mol |
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| Exact Mass | 532.18 |
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| IUPAC Name | 4-[[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-cyclopropylamino]-3-fluorobenzonitrile |
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| SMILES | N#Cc1ccc(N(SN2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)C2CC2)c(F)c1 |
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| InChI | InChI=1S/C25H30ClFN6O2S/c26-24-22(29-14-18-2-1-11-35-16-18)15-30-32(25(24)34)19-7-9-31(10-8-19)36-33(20-4-5-20)23-6-3-17(13-28)12-21(23)27/h3,6,12,15,18-20,29H,1-2,4-5,7-11,14,16H2 |
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| InChIKey | KEVPSAKUIZRSTL-UHFFFAOYSA-N |
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| XLogP | 4.62 |
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| TPSA | 86.42 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.07 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-cyclopropylamino]-3-fluorobenzonitrile?
The IUPAC name of 4-[[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-cyclopropylamino]-3-fluorobenzonitrile (CID 168963326) is 4-[[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-cyclopropylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-cyclopropylamino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-cyclopropylamino]-3-fluorobenzonitrile is N#Cc1ccc(N(SN2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)C2CC2)c(F)c1.
What is the InChIKey of 4-[[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-cyclopropylamino]-3-fluorobenzonitrile?
The InChIKey is KEVPSAKUIZRSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN6O2S/c26-24-22(29-14-18-2-1-11-35-16-18)15-30-32(25(24)34)19-7-9-31(10-8-19)36-33(20-4-5-20)23-6-3-17(13-28)12-21(23)27/h3,6,12,15,18-20,29H,1-2,4-5,7-11,14,16H2.
What are the key properties of 4-[[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-cyclopropylamino]-3-fluorobenzonitrile?
4-[[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-cyclopropylamino]-3-fluorobenzonitrile has a molecular weight of 533.07 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-cyclopropylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 168963326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).