2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyridine-3-carboxamide

C28H39N5O4S — CID 155781286

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyridine-3-carboxamide (PubChem CID 155781286) has the molecular formula C28H39N5O4S and a molecular weight of 541.72 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyridine-3-carboxamide
• PubChem CID: 155781286
• Molecular Formula: C28H39N5O4S
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.27
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N[C@H]3CC[C@H](O)C3)nc2N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C28H39N5O4S/c1-27(2,3)32-38(36,37)22-6-4-5-19(18-22)30-26(35)23-9-10-24(29-20-7-8-21(34)17-20)31-25(23)33-15-13-28(11-12-28)14-16-33/h4-6,9-10,18,20-21,32,34H,7-8,11-17H2,1-3H3,(H,29,31)(H,30,35)/t20-,21-/m0/s1
• InChIKey: NMESZNPASUXQFN-SFTDATJTSA-N
• XLogP: 4.12
• TPSA: 123.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyridine-3-carboxamide (CID 155781286) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyridine-3-carboxamide.

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

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyridine-3-carboxamide is CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N[C@H]3CC[C@H](O)C3)nc2N2CCC3(CC2)CC3)c1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyridine-3-carboxamide?

The InChIKey is NMESZNPASUXQFN-SFTDATJTSA-N. The full InChI is InChI=1S/C28H39N5O4S/c1-27(2,3)32-38(36,37)22-6-4-5-19(18-22)30-26(35)23-9-10-24(29-20-7-8-21(34)17-20)31-25(23)33-15-13-28(11-12-28)14-16-33/h4-6,9-10,18,20-21,32,34H,7-8,11-17H2,1-3H3,(H,29,31)(H,30,35)/t20-,21-/m0/s1.

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyridine-3-carboxamide has a molecular weight of 541.72 g/mol, XLogP of 4.12, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 155781286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).