7-N-[(4-acetamidocuban-1-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C28H24FN7O5 — CID 59462966

About 7-N-[(4-acetamidocuban-1-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(4-acetamidocuban-1-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462966) has the molecular formula C28H24FN7O5 and a molecular weight of 557.54 g/mol. Its IUPAC name is 7-N-[(4-acetamidocuban-1-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[(4-acetamidocuban-1-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59462966
• Molecular Formula: C28H24FN7O5
• Molecular Weight: 557.54 g/mol
• Exact Mass: 557.18
• IUPAC Name: 7-N-[(4-acetamidocuban-1-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CC(=O)NC12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12
• InChI: InChI=1S/C28H24FN7O5/c1-10(37)34-28-20-17-21(28)19-22(28)18(20)27(17,19)9-31-25(39)15-6-13(33-23-12(29)8-32-36(15)23)24(38)30-7-11-3-4-16-14(5-11)35(2)26(40)41-16/h3-6,8,17-22H,7,9H2,1-2H3,(H,30,38)(H,31,39)(H,34,37)
• InChIKey: MKKWPBGPLDLTQS-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 152.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-acetamidocuban-1-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-[(4-acetamidocuban-1-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462966) is 7-N-[(4-acetamidocuban-1-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 7-N-[(4-acetamidocuban-1-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-[(4-acetamidocuban-1-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)NC12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12.

What is the InChIKey of 7-N-[(4-acetamidocuban-1-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is MKKWPBGPLDLTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O5/c1-10(37)34-28-20-17-21(28)19-22(28)18(20)27(17,19)9-31-25(39)15-6-13(33-23-12(29)8-32-36(15)23)24(38)30-7-11-3-4-16-14(5-11)35(2)26(40)41-16/h3-6,8,17-22H,7,9H2,1-2H3,(H,30,38)(H,31,39)(H,34,37).

What are the key properties of 7-N-[(4-acetamidocuban-1-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

7-N-[(4-acetamidocuban-1-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 557.54 g/mol, XLogP of 0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[(4-acetamidocuban-1-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).