About 4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-cyclopropylpiperidine-1-sulfonamide
4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-cyclopropylpiperidine-1-sulfonamide (PubChem CID 168963203) has the molecular formula C25H30ClFN6O4S
and a molecular weight of 565.07 g/mol. Its IUPAC name is 4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-cyclopropylpiperidine-1-sulfonamide.
Molecular Properties
| Compound Name | 4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-cyclopropylpiperidine-1-sulfonamide |
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| PubChem CID | 168963203 |
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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-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-cyclopropylpiperidine-1-sulfonamide |
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| SMILES | N#Cc1ccc(N(C2CC2)S(=O)(=O)N2CCC(n3ncc(NC[C@@H]4CCCOC4)c(Cl)c3=O)CC2)c(F)c1 |
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| InChI | InChI=1S/C25H30ClFN6O4S/c26-24-22(29-14-18-2-1-11-37-16-18)15-30-32(25(24)34)19-7-9-31(10-8-19)38(35,36)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/t18-/m0/s1 |
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| InChIKey | LCJOHEYRCYLRJA-SFHVURJKSA-N |
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| XLogP | 3.30 |
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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 | 3.30 |
| 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-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-cyclopropylpiperidine-1-sulfonamide?
The IUPAC name of 4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-cyclopropylpiperidine-1-sulfonamide (CID 168963203) is 4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-cyclopropylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-cyclopropylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-cyclopropylpiperidine-1-sulfonamide is N#Cc1ccc(N(C2CC2)S(=O)(=O)N2CCC(n3ncc(NC[C@@H]4CCCOC4)c(Cl)c3=O)CC2)c(F)c1.
What is the InChIKey of 4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-cyclopropylpiperidine-1-sulfonamide?
The InChIKey is LCJOHEYRCYLRJA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30ClFN6O4S/c26-24-22(29-14-18-2-1-11-37-16-18)15-30-32(25(24)34)19-7-9-31(10-8-19)38(35,36)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/t18-/m0/s1.
What are the key properties of 4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-cyclopropylpiperidine-1-sulfonamide?
4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-cyclopropylpiperidine-1-sulfonamide has a molecular weight of 565.07 g/mol, XLogP of 3.30, 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-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-cyclopropylpiperidine-1-sulfonamide is sourced from PubChem (CID 168963203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).