6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide

C23H29ClFN7O4S — CID 139508275

About 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide

6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide (PubChem CID 139508275) has the molecular formula C23H29ClFN7O4S and a molecular weight of 554.05 g/mol. Its IUPAC name is 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide
• PubChem CID: 139508275
• Molecular Formula: C23H29ClFN7O4S
• Molecular Weight: 554.05 g/mol
• Exact Mass: 553.17
• IUPAC Name: 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(-c2cnn3cc(Cl)cnc23)cc1NC1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C23H29ClFN7O4S/c1-23(2,34)20(25)12-28-22(33)17-10-26-18(16-11-29-32-13-14(24)9-27-21(16)32)8-19(17)30-15-4-6-31(7-5-15)37(3,35)36/h8-11,13,15,20,34H,4-7,12H2,1-3H3,(H,26,30)(H,28,33)
• InChIKey: HXKKUBHRANNONG-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 141.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.05
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide?

The IUPAC name of 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide (CID 139508275) is 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide.

What is the SMILES notation for 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide?

The canonical SMILES for 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-c2cnn3cc(Cl)cnc23)cc1NC1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide?

The InChIKey is HXKKUBHRANNONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN7O4S/c1-23(2,34)20(25)12-28-22(33)17-10-26-18(16-11-29-32-13-14(24)9-27-21(16)32)8-19(17)30-15-4-6-31(7-5-15)37(3,35)36/h8-11,13,15,20,34H,4-7,12H2,1-3H3,(H,26,30)(H,28,33).

What are the key properties of 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide?

6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide has a molecular weight of 554.05 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 139508275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).