4-(4-cyanoanilino)-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C25H21FN8O2 — CID 118206386

About 4-(4-cyanoanilino)-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

4-(4-cyanoanilino)-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 118206386) has the molecular formula C25H21FN8O2 and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-(4-cyanoanilino)-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(4-cyanoanilino)-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 118206386
• Molecular Formula: C25H21FN8O2
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.18
• IUPAC Name: 4-(4-cyanoanilino)-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1Nc1ccc(C#N)cc1
• InChI: InChI=1S/C25H21FN8O2/c1-25(2,36)21(26)14-31-24(35)19-13-29-22(8-20(19)33-18-5-3-15(9-27)4-6-18)34-23-17(12-32-34)7-16(10-28)11-30-23/h3-8,11-13,21,36H,14H2,1-2H3,(H,29,33)(H,31,35)/t21-/m1/s1
• InChIKey: WGXLIILNAYHYAL-OAQYLSRUSA-N
• XLogP: 3.14
• TPSA: 152.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanoanilino)-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 4-(4-cyanoanilino)-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 118206386) is 4-(4-cyanoanilino)-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-(4-cyanoanilino)-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 4-(4-cyanoanilino)-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1Nc1ccc(C#N)cc1.

What is the InChIKey of 4-(4-cyanoanilino)-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is WGXLIILNAYHYAL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21FN8O2/c1-25(2,36)21(26)14-31-24(35)19-13-29-22(8-20(19)33-18-5-3-15(9-27)4-6-18)34-23-17(12-32-34)7-16(10-28)11-30-23/h3-8,11-13,21,36H,14H2,1-2H3,(H,29,33)(H,31,35)/t21-/m1/s1.

What are the key properties of 4-(4-cyanoanilino)-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

4-(4-cyanoanilino)-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 484.50 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyanoanilino)-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 118206386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).