(2S)-2-[2-[3-(2-fluorophenyl)phenyl]-5-methyl-7-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid

C28H27FN4O3 — CID 126491062

About (2S)-2-[2-[3-(2-fluorophenyl)phenyl]-5-methyl-7-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid

(2S)-2-[2-[3-(2-fluorophenyl)phenyl]-5-methyl-7-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid (PubChem CID 126491062) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is (2S)-2-[2-[3-(2-fluorophenyl)phenyl]-5-methyl-7-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[3-(2-fluorophenyl)phenyl]-5-methyl-7-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid
• PubChem CID: 126491062
• Molecular Formula: C28H27FN4O3
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.21
• IUPAC Name: (2S)-2-[2-[3-(2-fluorophenyl)phenyl]-5-methyl-7-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid
• SMILES: Cc1nc2cc(-c3cccc(-c4ccccc4F)c3)nn2c(N2CCC3(C)CC3C2)c1[C@H](O)C(=O)O
• InChI: InChI=1S/C28H27FN4O3/c1-16-24(25(34)27(35)36)26(32-11-10-28(2)14-19(28)15-32)33-23(30-16)13-22(31-33)18-7-5-6-17(12-18)20-8-3-4-9-21(20)29/h3-9,12-13,19,25,34H,10-11,14-15H2,1-2H3,(H,35,36)/t19?,25-,28?/m0/s1
• InChIKey: QHMACTWHBTXPFG-GPYVYJEHSA-N
• XLogP: 4.87
• TPSA: 90.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-(2-fluorophenyl)phenyl]-5-methyl-7-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid?

The IUPAC name of (2S)-2-[2-[3-(2-fluorophenyl)phenyl]-5-methyl-7-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid (CID 126491062) is (2S)-2-[2-[3-(2-fluorophenyl)phenyl]-5-methyl-7-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid.

What is the SMILES notation for (2S)-2-[2-[3-(2-fluorophenyl)phenyl]-5-methyl-7-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid?

The canonical SMILES for (2S)-2-[2-[3-(2-fluorophenyl)phenyl]-5-methyl-7-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid is Cc1nc2cc(-c3cccc(-c4ccccc4F)c3)nn2c(N2CCC3(C)CC3C2)c1[C@H](O)C(=O)O.

What is the InChIKey of (2S)-2-[2-[3-(2-fluorophenyl)phenyl]-5-methyl-7-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid?

The InChIKey is QHMACTWHBTXPFG-GPYVYJEHSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-16-24(25(34)27(35)36)26(32-11-10-28(2)14-19(28)15-32)33-23(30-16)13-22(31-33)18-7-5-6-17(12-18)20-8-3-4-9-21(20)29/h3-9,12-13,19,25,34H,10-11,14-15H2,1-2H3,(H,35,36)/t19?,25-,28?/m0/s1.

What are the key properties of (2S)-2-[2-[3-(2-fluorophenyl)phenyl]-5-methyl-7-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid?

(2S)-2-[2-[3-(2-fluorophenyl)phenyl]-5-methyl-7-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid has a molecular weight of 486.55 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[3-(2-fluorophenyl)phenyl]-5-methyl-7-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 126491062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).