2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid

C28H29FN4O3 — CID 123894296

About 2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid

2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid (PubChem CID 123894296) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is 2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: 2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid
• PubChem CID: 123894296
• Molecular Formula: C28H29FN4O3
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.22
• IUPAC Name: 2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid
• SMILES: Cc1nc2cc(-c3cccc(-c4ccc(F)cc4)c3)nn2c(N2CCC(C)(C)CC2)c1C(O)C(=O)O
• InChI: InChI=1S/C28H29FN4O3/c1-17-24(25(34)27(35)36)26(32-13-11-28(2,3)12-14-32)33-23(30-17)16-22(31-33)20-6-4-5-19(15-20)18-7-9-21(29)10-8-18/h4-10,15-16,25,34H,11-14H2,1-3H3,(H,35,36)
• InChIKey: KAANIPZZKUJFBI-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 90.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid?

The IUPAC name of 2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid (CID 123894296) is 2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid.

What is the SMILES notation for 2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid?

The canonical SMILES for 2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid is Cc1nc2cc(-c3cccc(-c4ccc(F)cc4)c3)nn2c(N2CCC(C)(C)CC2)c1C(O)C(=O)O.

What is the InChIKey of 2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid?

The InChIKey is KAANIPZZKUJFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-17-24(25(34)27(35)36)26(32-13-11-28(2,3)12-14-32)33-23(30-17)16-22(31-33)20-6-4-5-19(15-20)18-7-9-21(29)10-8-18/h4-10,15-16,25,34H,11-14H2,1-3H3,(H,35,36).

What are the key properties of 2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid?

2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid has a molecular weight of 488.56 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 123894296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).