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

C29H40N4O4S — CID 167710843

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide (PubChem CID 167710843) has the molecular formula C29H40N4O4S and a molecular weight of 540.73 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide
• PubChem CID: 167710843
• Molecular Formula: C29H40N4O4S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.28
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(C)CS(=O)(=O)c1cccc(NC(=O)c2ccc(N[C@H]3CCC[C@H]3O)nc2N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C29H40N4O4S/c1-28(2,3)19-38(36,37)21-7-4-6-20(18-21)30-27(35)22-10-11-25(31-23-8-5-9-24(23)34)32-26(22)33-16-14-29(12-13-29)15-17-33/h4,6-7,10-11,18,23-24,34H,5,8-9,12-17,19H2,1-3H3,(H,30,35)(H,31,32)/t23-,24+/m0/s1
• InChIKey: ZUVVSJDMCYDYPY-BJKOFHAPSA-N
• XLogP: 4.86
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide (CID 167710843) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide.

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

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

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

The InChIKey is ZUVVSJDMCYDYPY-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H40N4O4S/c1-28(2,3)19-38(36,37)21-7-4-6-20(18-21)30-27(35)22-10-11-25(31-23-8-5-9-24(23)34)32-26(22)33-16-14-29(12-13-29)15-17-33/h4,6-7,10-11,18,23-24,34H,5,8-9,12-17,19H2,1-3H3,(H,30,35)(H,31,32)/t23-,24+/m0/s1.

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide has a molecular weight of 540.73 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 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-(2,2-dimethylpropylsulfonyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 167710843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).