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

C25H33F4N7O2 — CID 144624897

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

4-[(2,2-difluorocyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide;ethane (PubChem CID 144624897) has the molecular formula C25H33F4N7O2 and a molecular weight of 539.58 g/mol. Its IUPAC name is 4-[(2,2-difluorocyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide;ethane.

Molecular Properties

• Compound Name: 4-[(2,2-difluorocyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide;ethane
• PubChem CID: 144624897
• Molecular Formula: C25H33F4N7O2
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.26
• IUPAC Name: 4-[(2,2-difluorocyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide;ethane
• SMILES: CC.CC(C)(O)C(F)CNC(=O)c1cnc(Nc2nc3ccnn3cc2F)cc1NC1CCCCC1(F)F
• InChI: InChI=1S/C23H27F4N7O2.C2H6/c1-22(2,36)16(25)11-29-21(35)13-10-28-18(9-15(13)31-17-5-3-4-7-23(17,26)27)32-20-14(24)12-34-19(33-20)6-8-30-34;1-2/h6,8-10,12,16-17,36H,3-5,7,11H2,1-2H3,(H,29,35)(H2,28,31,32,33);1-2H3
• InChIKey: BSBUWOMIMBKQIJ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 116.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(2,2-difluorocyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide;ethane (CID 144624897) is 4-[(2,2-difluorocyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide;ethane.

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

The canonical SMILES for 4-[(2,2-difluorocyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide;ethane is CC.CC(C)(O)C(F)CNC(=O)c1cnc(Nc2nc3ccnn3cc2F)cc1NC1CCCCC1(F)F.

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

The InChIKey is BSBUWOMIMBKQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N7O2.C2H6/c1-22(2,36)16(25)11-29-21(35)13-10-28-18(9-15(13)31-17-5-3-4-7-23(17,26)27)32-20-14(24)12-34-19(33-20)6-8-30-34;1-2/h6,8-10,12,16-17,36H,3-5,7,11H2,1-2H3,(H,29,35)(H2,28,31,32,33);1-2H3.

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

4-[(2,2-difluorocyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide;ethane has a molecular weight of 539.58 g/mol, XLogP of 4.86, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,2-difluorocyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide;ethane is sourced from PubChem (CID 144624897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).