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

C32H37FN4O3 — CID 126491135

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

2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126491135) has the molecular formula C32H37FN4O3 and a molecular weight of 544.67 g/mol. Its IUPAC name is 2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126491135
• Molecular Formula: C32H37FN4O3
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.28
• IUPAC Name: 2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2cc(-c3cccc(-c4ccccc4F)c3)nn2c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H37FN4O3/c1-20-27(28(30(38)39)40-31(2,3)4)29(36-16-14-32(5,6)15-17-36)37-26(34-20)19-25(35-37)22-11-9-10-21(18-22)23-12-7-8-13-24(23)33/h7-13,18-19,28H,14-17H2,1-6H3,(H,38,39)
• InChIKey: SOIZTLLJXZBYLU-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 79.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126491135) is 2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(-c3cccc(-c4ccccc4F)c3)nn2c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.

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

The InChIKey is SOIZTLLJXZBYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O3/c1-20-27(28(30(38)39)40-31(2,3)4)29(36-16-14-32(5,6)15-17-36)37-26(34-20)19-25(35-37)22-11-9-10-21(18-22)23-12-7-8-13-24(23)33/h7-13,18-19,28H,14-17H2,1-6H3,(H,38,39).

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

2-[7-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 544.67 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 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-(2-fluorophenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126491135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).