2-fluoropropanoic acid;5-piperazin-1-yl-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H21F7N8O3 — CID 145153258

About 2-fluoropropanoic acid;5-piperazin-1-yl-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-fluoropropanoic acid;5-piperazin-1-yl-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 145153258) has the molecular formula C20H21F7N8O3 and a molecular weight of 554.43 g/mol. Its IUPAC name is 2-fluoropropanoic acid;5-piperazin-1-yl-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-fluoropropanoic acid;5-piperazin-1-yl-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 145153258
• Molecular Formula: C20H21F7N8O3
• Molecular Weight: 554.43 g/mol
• Exact Mass: 554.16
• IUPAC Name: 2-fluoropropanoic acid;5-piperazin-1-yl-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(F)C(=O)O.O=C(Nc1cn(CC(F)(F)F)nc1C(F)(F)F)c1cnn2ccc(N3CCNCC3)nc12
• InChI: InChI=1S/C17H16F6N8O.C3H5FO2/c18-16(19,20)9-30-8-11(13(28-30)17(21,22)23)26-15(32)10-7-25-31-4-1-12(27-14(10)31)29-5-2-24-3-6-29;1-2(4)3(5)6/h1,4,7-8,24H,2-3,5-6,9H2,(H,26,32);2H,1H3,(H,5,6)
• InChIKey: SBJSAHCRKGROCZ-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 129.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.43
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-fluoropropanoic acid;5-piperazin-1-yl-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-fluoropropanoic acid;5-piperazin-1-yl-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 145153258) is 2-fluoropropanoic acid;5-piperazin-1-yl-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-fluoropropanoic acid;5-piperazin-1-yl-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-fluoropropanoic acid;5-piperazin-1-yl-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(F)C(=O)O.O=C(Nc1cn(CC(F)(F)F)nc1C(F)(F)F)c1cnn2ccc(N3CCNCC3)nc12.

What is the InChIKey of 2-fluoropropanoic acid;5-piperazin-1-yl-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SBJSAHCRKGROCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N8O.C3H5FO2/c18-16(19,20)9-30-8-11(13(28-30)17(21,22)23)26-15(32)10-7-25-31-4-1-12(27-14(10)31)29-5-2-24-3-6-29;1-2(4)3(5)6/h1,4,7-8,24H,2-3,5-6,9H2,(H,26,32);2H,1H3,(H,5,6).

What are the key properties of 2-fluoropropanoic acid;5-piperazin-1-yl-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-fluoropropanoic acid;5-piperazin-1-yl-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 554.43 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoropropanoic acid;5-piperazin-1-yl-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 145153258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).