2-(6-azaspiro[2.5]octan-6-yl)-N-[4-chloro-3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide

C28H39ClN4O4S — CID 167608372

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-chloro-3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[4-chloro-3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide (PubChem CID 167608372) has the molecular formula C28H39ClN4O4S and a molecular weight of 563.16 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-chloro-3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-chloro-3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
• PubChem CID: 167608372
• Molecular Formula: C28H39ClN4O4S
• Molecular Weight: 563.16 g/mol
• Exact Mass: 562.24
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-chloro-3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(C)CS(=O)(=O)c1cc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)ccc1Cl
• InChI: InChI=1S/C28H39ClN4O4S/c1-26(2,3)18-38(36,37)22-16-19(6-8-21(22)29)30-25(35)20-7-9-23(32-27(4,5)17-34)31-24(20)33-14-12-28(10-11-28)13-15-33/h6-9,16,34H,10-15,17-18H2,1-5H3,(H,30,35)(H,31,32)
• InChIKey: KRSGOHZWMNJLRU-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.16
LogP ≤ 5	5.37
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-[4-chloro-3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-chloro-3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide (CID 167608372) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-chloro-3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-chloro-3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-chloro-3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide is CC(C)(C)CS(=O)(=O)c1cc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)ccc1Cl.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-chloro-3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?

The InChIKey is KRSGOHZWMNJLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN4O4S/c1-26(2,3)18-38(36,37)22-16-19(6-8-21(22)29)30-25(35)20-7-9-23(32-27(4,5)17-34)31-24(20)33-14-12-28(10-11-28)13-15-33/h6-9,16,34H,10-15,17-18H2,1-5H3,(H,30,35)(H,31,32).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-chloro-3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[4-chloro-3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide has a molecular weight of 563.16 g/mol, XLogP of 5.37, 8 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-[4-chloro-3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 167608372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).