N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide

C25H31F2N5O5S — CID 170179281

About N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide (PubChem CID 170179281) has the molecular formula C25H31F2N5O5S and a molecular weight of 551.62 g/mol. Its IUPAC name is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide
• PubChem CID: 170179281
• Molecular Formula: C25H31F2N5O5S
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.20
• IUPAC Name: N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide
• SMILES: COc1ccc(C(=O)Nc2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc1N1CC(F)(F)C1
• InChI: InChI=1S/C25H31F2N5O5S/c1-37-21-5-4-19(28-22(21)32-15-25(26,27)16-32)23(34)29-18-3-2-17(30-38(35,36)13-12-33)14-20(18)31-10-8-24(6-7-24)9-11-31/h2-5,14,30,33H,6-13,15-16H2,1H3,(H,29,34)
• InChIKey: MWXPWOGFPDYOQS-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 124.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide?

The IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide (CID 170179281) is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide.

What is the SMILES notation for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide?

The canonical SMILES for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide is COc1ccc(C(=O)Nc2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc1N1CC(F)(F)C1.

What is the InChIKey of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide?

The InChIKey is MWXPWOGFPDYOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O5S/c1-37-21-5-4-19(28-22(21)32-15-25(26,27)16-32)23(34)29-18-3-2-17(30-38(35,36)13-12-33)14-20(18)31-10-8-24(6-7-24)9-11-31/h2-5,14,30,33H,6-13,15-16H2,1H3,(H,29,34).

What are the key properties of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide?

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide has a molecular weight of 551.62 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-6-(3,3-difluoroazetidin-1-yl)-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 170179281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).