[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

C20H20F2N4O3 — CID 8782948

About [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8782948) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

• Compound Name: [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
• PubChem CID: 8782948
• Molecular Formula: C20H20F2N4O3
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.15
• IUPAC Name: [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
• SMILES: Cc1cc2nc(C)c(CCC(=O)OCC(=O)Nc3ccc(F)c(F)c3)c(C)n2n1
• InChI: InChI=1S/C20H20F2N4O3/c1-11-8-18-23-12(2)15(13(3)26(18)25-11)5-7-20(28)29-10-19(27)24-14-4-6-16(21)17(22)9-14/h4,6,8-9H,5,7,10H2,1-3H3,(H,24,27)
• InChIKey: OKJOEZSDGRVFPY-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.40
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?

The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8782948) is [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?

The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1cc2nc(C)c(CCC(=O)OCC(=O)Nc3ccc(F)c(F)c3)c(C)n2n1.

What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?

The InChIKey is OKJOEZSDGRVFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-11-8-18-23-12(2)15(13(3)26(18)25-11)5-7-20(28)29-10-19(27)24-14-4-6-16(21)17(22)9-14/h4,6,8-9H,5,7,10H2,1-3H3,(H,24,27).

What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?

[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 402.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8782948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).