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

C28H24FN7O5 — CID 59461037

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

3-fluoro-7-N-[[4-(methylcarbamoyl)cuban-1-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461037) has the molecular formula C28H24FN7O5 and a molecular weight of 557.54 g/mol. Its IUPAC name is 3-fluoro-7-N-[[4-(methylcarbamoyl)cuban-1-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 3-fluoro-7-N-[[4-(methylcarbamoyl)cuban-1-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59461037
• Molecular Formula: C28H24FN7O5
• Molecular Weight: 557.54 g/mol
• Exact Mass: 557.18
• IUPAC Name: 3-fluoro-7-N-[[4-(methylcarbamoyl)cuban-1-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CNC(=O)C12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12
• InChI: InChI=1S/C28H24FN7O5/c1-30-26(40)28-20-17-21(28)19-22(28)18(20)27(17,19)9-32-25(39)14-5-13(35-23-11(29)7-33-36(14)23)24(38)31-6-10-2-3-15-12(4-10)34-16(37)8-41-15/h2-5,7,17-22H,6,8-9H2,1H3,(H,30,40)(H,31,38)(H,32,39)(H,34,37)
• InChIKey: LGUDERVJBHQKSR-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 155.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-7-N-[[4-(methylcarbamoyl)cuban-1-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461037) is 3-fluoro-7-N-[[4-(methylcarbamoyl)cuban-1-yl]methyl]-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 3-fluoro-7-N-[[4-(methylcarbamoyl)cuban-1-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 3-fluoro-7-N-[[4-(methylcarbamoyl)cuban-1-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CNC(=O)C12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.

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

The InChIKey is LGUDERVJBHQKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O5/c1-30-26(40)28-20-17-21(28)19-22(28)18(20)27(17,19)9-32-25(39)14-5-13(35-23-11(29)7-33-36(14)23)24(38)31-6-10-2-3-15-12(4-10)34-16(37)8-41-15/h2-5,7,17-22H,6,8-9H2,1H3,(H,30,40)(H,31,38)(H,32,39)(H,34,37).

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

3-fluoro-7-N-[[4-(methylcarbamoyl)cuban-1-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 557.54 g/mol, XLogP of 0.34, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-7-N-[[4-(methylcarbamoyl)cuban-1-yl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).