4-[5-chloro-4-[[(3R)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide

C23H27ClF2N6O4S — CID 168963097

About 4-[5-chloro-4-[[(3R)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide

4-[5-chloro-4-[[(3R)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide (PubChem CID 168963097) has the molecular formula C23H27ClF2N6O4S and a molecular weight of 557.02 g/mol. Its IUPAC name is 4-[5-chloro-4-[[(3R)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[5-chloro-4-[[(3R)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide
• PubChem CID: 168963097
• Molecular Formula: C23H27ClF2N6O4S
• Molecular Weight: 557.02 g/mol
• Exact Mass: 556.15
• IUPAC Name: 4-[5-chloro-4-[[(3R)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide
• SMILES: CN(c1ccc(C#N)cc1)S(=O)(=O)N1CCC(n2ncc(NC[C@@H]3COCCC3(F)F)c(Cl)c2=O)CC1
• InChI: InChI=1S/C23H27ClF2N6O4S/c1-30(18-4-2-16(12-27)3-5-18)37(34,35)31-9-6-19(7-10-31)32-22(33)21(24)20(14-29-32)28-13-17-15-36-11-8-23(17,25)26/h2-5,14,17,19,28H,6-11,13,15H2,1H3/t17-/m1/s1
• InChIKey: RGOLAQAJFCXROQ-QGZVFWFLSA-N
• XLogP: 2.87
• TPSA: 120.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.02
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[[(3R)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide?

The IUPAC name of 4-[5-chloro-4-[[(3R)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide (CID 168963097) is 4-[5-chloro-4-[[(3R)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide.

What is the SMILES notation for 4-[5-chloro-4-[[(3R)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide?

The canonical SMILES for 4-[5-chloro-4-[[(3R)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide is CN(c1ccc(C#N)cc1)S(=O)(=O)N1CCC(n2ncc(NC[C@@H]3COCCC3(F)F)c(Cl)c2=O)CC1.

What is the InChIKey of 4-[5-chloro-4-[[(3R)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide?

The InChIKey is RGOLAQAJFCXROQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27ClF2N6O4S/c1-30(18-4-2-16(12-27)3-5-18)37(34,35)31-9-6-19(7-10-31)32-22(33)21(24)20(14-29-32)28-13-17-15-36-11-8-23(17,25)26/h2-5,14,17,19,28H,6-11,13,15H2,1H3/t17-/m1/s1.

What are the key properties of 4-[5-chloro-4-[[(3R)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide?

4-[5-chloro-4-[[(3R)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide has a molecular weight of 557.02 g/mol, XLogP of 2.87, 7 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)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide is sourced from PubChem (CID 168963097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).