3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C25H25FN6O5 — CID 160949351

About 3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 160949351) has the molecular formula C25H25FN6O5 and a molecular weight of 508.51 g/mol. Its IUPAC name is 3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 160949351
• Molecular Formula: C25H25FN6O5
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.19
• IUPAC Name: 3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)O3)nc2c(F)cnn12)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H25FN6O5/c1-14(25(36)31-7-3-2-4-8-31)29-24(35)19-11-18(30-22-17(26)13-28-32(19)22)23(34)27-12-15-5-6-20-16(9-15)10-21(33)37-20/h5-6,9,11,13-14H,2-4,7-8,10,12H2,1H3,(H,27,34)(H,29,35)/t14-/m0/s1
• InChIKey: GTTBXFOXCVKQOS-AWEZNQCLSA-N
• XLogP: 1.39
• TPSA: 135.00 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	508.51
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 160949351) is 3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)O3)nc2c(F)cnn12)C(=O)N1CCCCC1.

What is the InChIKey of 3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is GTTBXFOXCVKQOS-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H25FN6O5/c1-14(25(36)31-7-3-2-4-8-31)29-24(35)19-11-18(30-22-17(26)13-28-32(19)22)23(34)27-12-15-5-6-20-16(9-15)10-21(33)37-20/h5-6,9,11,13-14H,2-4,7-8,10,12H2,1H3,(H,27,34)(H,29,35)/t14-/m0/s1.

What are the key properties of 3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 508.51 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 160949351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).