7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C26H20F2N6O5 — CID 59462964

About 7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462964) has the molecular formula C26H20F2N6O5 and a molecular weight of 534.48 g/mol. Its IUPAC name is 7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59462964
• Molecular Formula: C26H20F2N6O5
• Molecular Weight: 534.48 g/mol
• Exact Mass: 534.15
• IUPAC Name: 7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1F
• InChI: InChI=1S/C26H20F2N6O5/c1-13(35)16-4-2-14(6-17(16)27)9-30-26(38)21-8-20(33-24-18(28)11-31-34(21)24)25(37)29-10-15-3-5-22-19(7-15)32-23(36)12-39-22/h2-8,11H,9-10,12H2,1H3,(H,29,37)(H,30,38)(H,32,36)
• InChIKey: ABCZSLBVDOGPPF-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 143.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462964) is 7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1F.

What is the InChIKey of 7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is ABCZSLBVDOGPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6O5/c1-13(35)16-4-2-14(6-17(16)27)9-30-26(38)21-8-20(33-24-18(28)11-31-34(21)24)25(37)29-10-15-3-5-22-19(7-15)32-23(36)12-39-22/h2-8,11H,9-10,12H2,1H3,(H,29,37)(H,30,38)(H,32,36).

What are the key properties of 7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 534.48 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).