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

C22H16FN7O4 — CID 162131494

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

3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-(pyrazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 162131494) has the molecular formula C22H16FN7O4 and a molecular weight of 461.41 g/mol. Its IUPAC name is 3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-(pyrazin-2-ylmethyl)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-(pyrazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 162131494
• Molecular Formula: C22H16FN7O4
• Molecular Weight: 461.41 g/mol
• Exact Mass: 461.12
• IUPAC Name: 3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-(pyrazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: O=C1Cc2cc(CNC(=O)c3cc(C(=O)NCc4cnccn4)n4ncc(F)c4n3)ccc2O1
• InChI: InChI=1S/C22H16FN7O4/c23-15-11-28-30-17(22(33)27-10-14-9-24-3-4-25-14)7-16(29-20(15)30)21(32)26-8-12-1-2-18-13(5-12)6-19(31)34-18/h1-5,7,9,11H,6,8,10H2,(H,26,32)(H,27,33)
• InChIKey: VGMYNBTYVALMCW-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 140.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.41
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(pyrazin-2-ylmethyl)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-(pyrazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 162131494) is 3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-(pyrazin-2-ylmethyl)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-(pyrazin-2-ylmethyl)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-(pyrazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is O=C1Cc2cc(CNC(=O)c3cc(C(=O)NCc4cnccn4)n4ncc(F)c4n3)ccc2O1.

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

The InChIKey is VGMYNBTYVALMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7O4/c23-15-11-28-30-17(22(33)27-10-14-9-24-3-4-25-14)7-16(29-20(15)30)21(32)26-8-12-1-2-18-13(5-12)6-19(31)34-18/h1-5,7,9,11H,6,8,10H2,(H,26,32)(H,27,33).

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

3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-(pyrazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 461.41 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(pyrazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 162131494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).