2-[2-(3-fluoro-4-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

C24H21FN6O2 — CID 176733011

About 2-[2-(3-fluoro-4-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

2-[2-(3-fluoro-4-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 176733011) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(3-fluoro-4-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
• PubChem CID: 176733011
• Molecular Formula: C24H21FN6O2
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.17
• IUPAC Name: 2-[2-(3-fluoro-4-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
• SMILES: Cc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(N4CC(O)C(F)C4)nc3)cc2c1C#N
• InChI: InChI=1S/C24H21FN6O2/c1-12-3-4-20(32)13(2)22(12)17-9-27-23-15(16(17)6-26)5-19(30-23)14-7-28-24(29-8-14)31-10-18(25)21(33)11-31/h3-5,7-9,18,21,32-33H,10-11H2,1-2H3,(H,27,30)
• InChIKey: ZESHHVCKCSDZFQ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 121.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-4-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?

The IUPAC name of 2-[2-(3-fluoro-4-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 176733011) is 2-[2-(3-fluoro-4-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

What is the SMILES notation for 2-[2-(3-fluoro-4-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?

The canonical SMILES for 2-[2-(3-fluoro-4-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is Cc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(N4CC(O)C(F)C4)nc3)cc2c1C#N.

What is the InChIKey of 2-[2-(3-fluoro-4-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?

The InChIKey is ZESHHVCKCSDZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-12-3-4-20(32)13(2)22(12)17-9-27-23-15(16(17)6-26)5-19(30-23)14-7-28-24(29-8-14)31-10-18(25)21(33)11-31/h3-5,7-9,18,21,32-33H,10-11H2,1-2H3,(H,27,30).

What are the key properties of 2-[2-(3-fluoro-4-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?

2-[2-(3-fluoro-4-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 444.47 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-fluoro-4-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 176733011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).