N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H23F5N6O3 — CID 129284623

About N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129284623) has the molecular formula C23H23F5N6O3 and a molecular weight of 526.47 g/mol. Its IUPAC name is N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129284623
• Molecular Formula: C23H23F5N6O3
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.18
• IUPAC Name: N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cc2c(cc1N1CCN(CC(F)F)CC1)O[C@@](CO)(C(F)(F)F)C2)c1cnn2cccnc12
• InChI: InChI=1S/C23H23F5N6O3/c24-19(25)12-32-4-6-33(7-5-32)17-9-18-14(10-22(13-35,37-18)23(26,27)28)8-16(17)31-21(36)15-11-30-34-3-1-2-29-20(15)34/h1-3,8-9,11,19,35H,4-7,10,12-13H2,(H,31,36)/t22-/m0/s1
• InChIKey: JHYWUGGHNVWVEQ-QFIPXVFZSA-N
• XLogP: 2.60
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129284623) is N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cc2c(cc1N1CCN(CC(F)F)CC1)O[C@@](CO)(C(F)(F)F)C2)c1cnn2cccnc12.

What is the InChIKey of N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JHYWUGGHNVWVEQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23F5N6O3/c24-19(25)12-32-4-6-33(7-5-32)17-9-18-14(10-22(13-35,37-18)23(26,27)28)8-16(17)31-21(36)15-11-30-34-3-1-2-29-20(15)34/h1-3,8-9,11,19,35H,4-7,10,12-13H2,(H,31,36)/t22-/m0/s1.

What are the key properties of N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 526.47 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129284623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).