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

C26H20F3N5O5 — CID 160615155

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

7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 160615155) has the molecular formula C26H20F3N5O5 and a molecular weight of 539.47 g/mol. Its IUPAC name is 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 160615155
• Molecular Formula: C26H20F3N5O5
• Molecular Weight: 539.47 g/mol
• Exact Mass: 539.14
• IUPAC Name: 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CC(F)(F)Oc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)CC(=O)O4)nc3c(F)cnn23)c1
• InChI: InChI=1S/C26H20F3N5O5/c1-26(28,29)39-17-4-2-3-14(8-17)11-31-25(37)20-10-19(33-23-18(27)13-32-34(20)23)24(36)30-12-15-5-6-21-16(7-15)9-22(35)38-21/h2-8,10,13H,9,11-12H2,1H3,(H,30,36)(H,31,37)
• InChIKey: NHJVJNMWVOUJKN-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.47
LogP ≤ 5	3.18
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 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 160615155) is 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

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

The canonical SMILES for 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(F)(F)Oc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)CC(=O)O4)nc3c(F)cnn23)c1.

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

The InChIKey is NHJVJNMWVOUJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O5/c1-26(28,29)39-17-4-2-3-14(8-17)11-31-25(37)20-10-19(33-23-18(27)13-32-34(20)23)24(36)30-12-15-5-6-21-16(7-15)9-22(35)38-21/h2-8,10,13H,9,11-12H2,1H3,(H,30,36)(H,31,37).

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

7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 539.47 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 160615155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).