4-[5-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide

C22H24ClF3N6O5S — CID 168964543

About 4-[5-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide

4-[5-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide (PubChem CID 168964543) has the molecular formula C22H24ClF3N6O5S and a molecular weight of 576.99 g/mol. Its IUPAC name is 4-[5-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[5-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide
• PubChem CID: 168964543
• Molecular Formula: C22H24ClF3N6O5S
• Molecular Weight: 576.99 g/mol
• Exact Mass: 576.12
• IUPAC Name: 4-[5-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide
• SMILES: N#Cc1ccc(N(C(F)F)S(=O)(=O)N2CCC(n3ncc(NC[C@H]4COCCO4)c(Cl)c3=O)CC2)c(F)c1
• InChI: InChI=1S/C22H24ClF3N6O5S/c23-20-18(28-11-16-13-36-7-8-37-16)12-29-31(21(20)33)15-3-5-30(6-4-15)38(34,35)32(22(25)26)19-2-1-14(10-27)9-17(19)24/h1-2,9,12,15-16,22,28H,3-8,11,13H2/t16-/m0/s1
• InChIKey: WQPYCWGOJOEZII-INIZCTEOSA-N
• XLogP: 2.35
• TPSA: 129.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.99
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide?

The IUPAC name of 4-[5-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide (CID 168964543) is 4-[5-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide.

What is the SMILES notation for 4-[5-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide?

The canonical SMILES for 4-[5-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide is N#Cc1ccc(N(C(F)F)S(=O)(=O)N2CCC(n3ncc(NC[C@H]4COCCO4)c(Cl)c3=O)CC2)c(F)c1.

What is the InChIKey of 4-[5-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide?

The InChIKey is WQPYCWGOJOEZII-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24ClF3N6O5S/c23-20-18(28-11-16-13-36-7-8-37-16)12-29-31(21(20)33)15-3-5-30(6-4-15)38(34,35)32(22(25)26)19-2-1-14(10-27)9-17(19)24/h1-2,9,12,15-16,22,28H,3-8,11,13H2/t16-/m0/s1.

What are the key properties of 4-[5-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide?

4-[5-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide has a molecular weight of 576.99 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide is sourced from PubChem (CID 168964543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).