6-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide

C28H37N5O3S — CID 155781203

About 6-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide

6-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide (PubChem CID 155781203) has the molecular formula C28H37N5O3S and a molecular weight of 523.70 g/mol. Its IUPAC name is 6-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 155781203
• Molecular Formula: C28H37N5O3S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.26
• IUPAC Name: 6-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide
• SMILES: CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CC[C@@H]4C[C@@H]43)nc2N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C28H37N5O3S/c1-27(2,3)31-37(35,36)21-6-4-5-20(18-21)29-26(34)22-7-8-24(33-14-9-19-17-23(19)33)30-25(22)32-15-12-28(10-11-28)13-16-32/h4-8,18-19,23,31H,9-17H2,1-3H3,(H,29,34)/t19-,23+/m1/s1
• InChIKey: CEFSRXWDTHVYEB-XXBNENTESA-N
• XLogP: 4.39
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 6-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide (CID 155781203) is 6-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide is CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CC[C@@H]4C[C@@H]43)nc2N2CCC3(CC2)CC3)c1.

What is the InChIKey of 6-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide?

The InChIKey is CEFSRXWDTHVYEB-XXBNENTESA-N. The full InChI is InChI=1S/C28H37N5O3S/c1-27(2,3)31-37(35,36)21-6-4-5-20(18-21)29-26(34)22-7-8-24(33-14-9-19-17-23(19)33)30-25(22)32-15-12-28(10-11-28)13-16-32/h4-8,18-19,23,31H,9-17H2,1-3H3,(H,29,34)/t19-,23+/m1/s1.

What are the key properties of 6-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide?

6-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide has a molecular weight of 523.70 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155781203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).