2-[2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-(4-hydroxy-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H34FN5O4S — CID 123765825

About 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-(4-hydroxy-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-(4-hydroxy-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123765825) has the molecular formula C29H34FN5O4S and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-(4-hydroxy-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-(4-hydroxy-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123765825
• Molecular Formula: C29H34FN5O4S
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.23
• IUPAC Name: 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-(4-hydroxy-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2cc(-c3ncc(Cc4ccc(F)cc4)s3)nn2c(N2CCC(C)(O)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C29H34FN5O4S/c1-17-23(24(27(36)37)39-28(2,3)4)26(34-12-10-29(5,38)11-13-34)35-22(32-17)15-21(33-35)25-31-16-20(40-25)14-18-6-8-19(30)9-7-18/h6-9,15-16,24,38H,10-14H2,1-5H3,(H,36,37)
• InChIKey: WGFWHGVZSUYWMN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 113.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-(4-hydroxy-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123765825) is 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-(4-hydroxy-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-(4-hydroxy-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(-c3ncc(Cc4ccc(F)cc4)s3)nn2c(N2CCC(C)(O)CC2)c1C(OC(C)(C)C)C(=O)O.

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

The InChIKey is WGFWHGVZSUYWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4S/c1-17-23(24(27(36)37)39-28(2,3)4)26(34-12-10-29(5,38)11-13-34)35-22(32-17)15-21(33-35)25-31-16-20(40-25)14-18-6-8-19(30)9-7-18/h6-9,15-16,24,38H,10-14H2,1-5H3,(H,36,37).

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

2-[2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-(4-hydroxy-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 567.69 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7-(4-hydroxy-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123765825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).