5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]pyridine-3-carbonitrile

C26H25F2N5O3S — CID 71247623

About 5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]pyridine-3-carbonitrile

5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]pyridine-3-carbonitrile (PubChem CID 71247623) has the molecular formula C26H25F2N5O3S and a molecular weight of 525.58 g/mol. Its IUPAC name is 5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]pyridine-3-carbonitrile
• PubChem CID: 71247623
• Molecular Formula: C26H25F2N5O3S
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.16
• IUPAC Name: 5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]pyridine-3-carbonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC(CO)C(C)(C)C)c(F)cc3C#N)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C26H25F2N5O3S/c1-15-5-7-18(8-6-15)37(35,36)33-13-20(19-10-17(27)12-30-25(19)33)23-16(11-29)9-21(28)24(32-23)31-22(14-34)26(2,3)4/h5-10,12-13,22,34H,14H2,1-4H3,(H,31,32)
• InChIKey: KWWKQLREDVIRHF-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 120.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]pyridine-3-carbonitrile?

The IUPAC name of 5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]pyridine-3-carbonitrile (CID 71247623) is 5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]pyridine-3-carbonitrile.

What is the SMILES notation for 5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]pyridine-3-carbonitrile?

The canonical SMILES for 5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]pyridine-3-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC(CO)C(C)(C)C)c(F)cc3C#N)c3cc(F)cnc32)cc1.

What is the InChIKey of 5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]pyridine-3-carbonitrile?

The InChIKey is KWWKQLREDVIRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O3S/c1-15-5-7-18(8-6-15)37(35,36)33-13-20(19-10-17(27)12-30-25(19)33)23-16(11-29)9-21(28)24(32-23)31-22(14-34)26(2,3)4/h5-10,12-13,22,34H,14H2,1-4H3,(H,31,32).

What are the key properties of 5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]pyridine-3-carbonitrile?

5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]pyridine-3-carbonitrile has a molecular weight of 525.58 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 71247623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).