N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[1-(3,3-difluoroazetidin-1-yl)-6-oxopyridazin-3-yl]pyrazol-1-yl]phenyl]-2-hydroxyethanesulfonamide

C25H29F2N7O4S — CID 176849377

About N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[1-(3,3-difluoroazetidin-1-yl)-6-oxopyridazin-3-yl]pyrazol-1-yl]phenyl]-2-hydroxyethanesulfonamide

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[1-(3,3-difluoroazetidin-1-yl)-6-oxopyridazin-3-yl]pyrazol-1-yl]phenyl]-2-hydroxyethanesulfonamide (PubChem CID 176849377) has the molecular formula C25H29F2N7O4S and a molecular weight of 561.62 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[1-(3,3-difluoroazetidin-1-yl)-6-oxopyridazin-3-yl]pyrazol-1-yl]phenyl]-2-hydroxyethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[1-(3,3-difluoroazetidin-1-yl)-6-oxopyridazin-3-yl]pyrazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
• PubChem CID: 176849377
• Molecular Formula: C25H29F2N7O4S
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.20
• IUPAC Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[1-(3,3-difluoroazetidin-1-yl)-6-oxopyridazin-3-yl]pyrazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
• SMILES: O=c1ccc(-c2cnn(-c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)c2)nn1N1CC(F)(F)C1
• InChI: InChI=1S/C25H29F2N7O4S/c26-25(27)16-32(17-25)34-23(36)4-2-20(29-34)18-14-28-33(15-18)21-3-1-19(30-39(37,38)12-11-35)13-22(21)31-9-7-24(5-6-24)8-10-31/h1-4,13-15,30,35H,5-12,16-17H2
• InChIKey: NYXMLLJVDBBBKC-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 125.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[1-(3,3-difluoroazetidin-1-yl)-6-oxopyridazin-3-yl]pyrazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?

The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[1-(3,3-difluoroazetidin-1-yl)-6-oxopyridazin-3-yl]pyrazol-1-yl]phenyl]-2-hydroxyethanesulfonamide (CID 176849377) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[1-(3,3-difluoroazetidin-1-yl)-6-oxopyridazin-3-yl]pyrazol-1-yl]phenyl]-2-hydroxyethanesulfonamide.

What is the SMILES notation for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[1-(3,3-difluoroazetidin-1-yl)-6-oxopyridazin-3-yl]pyrazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?

The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[1-(3,3-difluoroazetidin-1-yl)-6-oxopyridazin-3-yl]pyrazol-1-yl]phenyl]-2-hydroxyethanesulfonamide is O=c1ccc(-c2cnn(-c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)c2)nn1N1CC(F)(F)C1.

What is the InChIKey of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[1-(3,3-difluoroazetidin-1-yl)-6-oxopyridazin-3-yl]pyrazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?

The InChIKey is NYXMLLJVDBBBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7O4S/c26-25(27)16-32(17-25)34-23(36)4-2-20(29-34)18-14-28-33(15-18)21-3-1-19(30-39(37,38)12-11-35)13-22(21)31-9-7-24(5-6-24)8-10-31/h1-4,13-15,30,35H,5-12,16-17H2.

What are the key properties of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[1-(3,3-difluoroazetidin-1-yl)-6-oxopyridazin-3-yl]pyrazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[1-(3,3-difluoroazetidin-1-yl)-6-oxopyridazin-3-yl]pyrazol-1-yl]phenyl]-2-hydroxyethanesulfonamide has a molecular weight of 561.62 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[1-(3,3-difluoroazetidin-1-yl)-6-oxopyridazin-3-yl]pyrazol-1-yl]phenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 176849377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).