2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-methylsulfonylazetidin-1-yl)pyridine-3-carboxamide

C28H38N4O5S2 — CID 167664948

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-methylsulfonylazetidin-1-yl)pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-methylsulfonylazetidin-1-yl)pyridine-3-carboxamide (PubChem CID 167664948) has the molecular formula C28H38N4O5S2 and a molecular weight of 574.77 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-methylsulfonylazetidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-methylsulfonylazetidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 167664948
• Molecular Formula: C28H38N4O5S2
• Molecular Weight: 574.77 g/mol
• Exact Mass: 574.23
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-methylsulfonylazetidin-1-yl)pyridine-3-carboxamide
• SMILES: CC(C)(C)CS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CC(S(C)(=O)=O)C3)nc2N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C28H38N4O5S2/c1-27(2,3)19-39(36,37)21-7-5-6-20(16-21)29-26(33)23-8-9-24(32-17-22(18-32)38(4,34)35)30-25(23)31-14-12-28(10-11-28)13-15-31/h5-9,16,22H,10-15,17-19H2,1-4H3,(H,29,33)
• InChIKey: SMMQEZOWVSJYPV-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-methylsulfonylazetidin-1-yl)pyridine-3-carboxamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-methylsulfonylazetidin-1-yl)pyridine-3-carboxamide (CID 167664948) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-methylsulfonylazetidin-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-methylsulfonylazetidin-1-yl)pyridine-3-carboxamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-methylsulfonylazetidin-1-yl)pyridine-3-carboxamide is CC(C)(C)CS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CC(S(C)(=O)=O)C3)nc2N2CCC3(CC2)CC3)c1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-methylsulfonylazetidin-1-yl)pyridine-3-carboxamide?

The InChIKey is SMMQEZOWVSJYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5S2/c1-27(2,3)19-39(36,37)21-7-5-6-20(16-21)29-26(33)23-8-9-24(32-17-22(18-32)38(4,34)35)30-25(23)31-14-12-28(10-11-28)13-15-31/h5-9,16,22H,10-15,17-19H2,1-4H3,(H,29,33).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-methylsulfonylazetidin-1-yl)pyridine-3-carboxamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-methylsulfonylazetidin-1-yl)pyridine-3-carboxamide has a molecular weight of 574.77 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-methylsulfonylazetidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 167664948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).