6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide

C25H30FN7O4S — CID 118206192

About 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide (PubChem CID 118206192) has the molecular formula C25H30FN7O4S and a molecular weight of 543.63 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide
• PubChem CID: 118206192
• Molecular Formula: C25H30FN7O4S
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.21
• IUPAC Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-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(-n2ccc3cc(C#N)cnc32)cc1NC1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C25H30FN7O4S/c1-25(2,35)21(26)15-30-24(34)19-14-28-22(33-9-4-17-10-16(12-27)13-29-23(17)33)11-20(19)31-18-5-7-32(8-6-18)38(3,36)37/h4,9-11,13-14,18,21,35H,5-8,15H2,1-3H3,(H,28,31)(H,30,34)
• InChIKey: DITGVNQHNKVFFH-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 153.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide (CID 118206192) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide.

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

The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-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(-n2ccc3cc(C#N)cnc32)cc1NC1CCN(S(C)(=O)=O)CC1.

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

The InChIKey is DITGVNQHNKVFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O4S/c1-25(2,35)21(26)15-30-24(34)19-14-28-22(33-9-4-17-10-16(12-27)13-29-23(17)33)11-20(19)31-18-5-7-32(8-6-18)38(3,36)37/h4,9-11,13-14,18,21,35H,5-8,15H2,1-3H3,(H,28,31)(H,30,34).

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide has a molecular weight of 543.63 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 118206192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).