About 4-[5-chloro-4-[[(3R)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide
4-[5-chloro-4-[[(3R)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide (PubChem CID 168963588) has the molecular formula C25H30ClFN6O4S
and a molecular weight of 565.07 g/mol. Its IUPAC name is 4-[5-chloro-4-[[(3R)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide.
Molecular Properties
| Compound Name | 4-[5-chloro-4-[[(3R)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide |
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| PubChem CID | 168963588 |
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| Molecular Formula | C25H30ClFN6O4S |
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| Molecular Weight | 565.07 g/mol |
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| Exact Mass | 564.17 |
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| IUPAC Name | 4-[5-chloro-4-[[(3R)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide |
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| SMILES | N#Cc1ccc(N(C2CC2)S(=O)(=O)N2CCC(n3ncc(NC[C@]4(F)CCCOC4)c(Cl)c3=O)CC2)cc1 |
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| InChI | InChI=1S/C25H30ClFN6O4S/c26-23-22(29-16-25(27)10-1-13-37-17-25)15-30-32(24(23)34)19-8-11-31(12-9-19)38(35,36)33(21-6-7-21)20-4-2-18(14-28)3-5-20/h2-5,15,19,21,29H,1,6-13,16-17H2/t25-/m1/s1 |
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| InChIKey | TXNJKLZXJFXYFJ-RUZDIDTESA-N |
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| XLogP | 3.25 |
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| TPSA | 120.56 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 | 565.07 |
| LogP ≤ 5 | 3.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-chloro-4-[[(3R)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide?
The IUPAC name of 4-[5-chloro-4-[[(3R)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide (CID 168963588) is 4-[5-chloro-4-[[(3R)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[5-chloro-4-[[(3R)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[5-chloro-4-[[(3R)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide is N#Cc1ccc(N(C2CC2)S(=O)(=O)N2CCC(n3ncc(NC[C@]4(F)CCCOC4)c(Cl)c3=O)CC2)cc1.
What is the InChIKey of 4-[5-chloro-4-[[(3R)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide?
The InChIKey is TXNJKLZXJFXYFJ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H30ClFN6O4S/c26-23-22(29-16-25(27)10-1-13-37-17-25)15-30-32(24(23)34)19-8-11-31(12-9-19)38(35,36)33(21-6-7-21)20-4-2-18(14-28)3-5-20/h2-5,15,19,21,29H,1,6-13,16-17H2/t25-/m1/s1.
What are the key properties of 4-[5-chloro-4-[[(3R)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide?
4-[5-chloro-4-[[(3R)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide has a molecular weight of 565.07 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[[(3R)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide is sourced from PubChem (CID 168963588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).