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

C23H28F3N7O2 — CID 123599208

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

4-[(2-fluorocyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide (PubChem CID 123599208) has the molecular formula C23H28F3N7O2 and a molecular weight of 491.52 g/mol. Its IUPAC name is 4-[(2-fluorocyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-fluorocyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide
• PubChem CID: 123599208
• Molecular Formula: C23H28F3N7O2
• Molecular Weight: 491.52 g/mol
• Exact Mass: 491.23
• IUPAC Name: 4-[(2-fluorocyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(Nc2nc3ccnn3cc2F)cc1NC1CCCCC1F
• InChI: InChI=1S/C23H28F3N7O2/c1-23(2,35)18(26)11-28-22(34)13-10-27-19(9-17(13)30-16-6-4-3-5-14(16)24)31-21-15(25)12-33-20(32-21)7-8-29-33/h7-10,12,14,16,18,35H,3-6,11H2,1-2H3,(H,28,34)(H2,27,30,31,32)
• InChIKey: OLAWYYMICYJGMS-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 116.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.52
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(2-fluorocyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide (CID 123599208) is 4-[(2-fluorocyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide.

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

The canonical SMILES for 4-[(2-fluorocyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(Nc2nc3ccnn3cc2F)cc1NC1CCCCC1F.

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

The InChIKey is OLAWYYMICYJGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O2/c1-23(2,35)18(26)11-28-22(34)13-10-27-19(9-17(13)30-16-6-4-3-5-14(16)24)31-21-15(25)12-33-20(32-21)7-8-29-33/h7-10,12,14,16,18,35H,3-6,11H2,1-2H3,(H,28,34)(H2,27,30,31,32).

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

4-[(2-fluorocyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 3.54, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-fluorocyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 123599208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).