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

C25H17F3N6O6 — CID 71172893

About 7-N-[(2,2-difluoro-1,3-benzodioxol-5-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-[(2,2-difluoro-1,3-benzodioxol-5-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 71172893) has the molecular formula C25H17F3N6O6 and a molecular weight of 554.44 g/mol. Its IUPAC name is 7-N-[(2,2-difluoro-1,3-benzodioxol-5-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-[(2,2-difluoro-1,3-benzodioxol-5-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: 71172893
• Molecular Formula: C25H17F3N6O6
• Molecular Weight: 554.44 g/mol
• Exact Mass: 554.12
• IUPAC Name: 7-N-[(2,2-difluoro-1,3-benzodioxol-5-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: Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)OC(F)(F)O5)n4ncc(F)c4n3)cc21
• InChI: InChI=1S/C25H17F3N6O6/c1-33-16-6-12(2-4-18(16)38-24(33)37)9-29-22(35)15-8-17(34-21(32-15)14(26)11-31-34)23(36)30-10-13-3-5-19-20(7-13)40-25(27,28)39-19/h2-8,11H,9-10H2,1H3,(H,29,35)(H,30,36)
• InChIKey: JQWVHBVCLUGQRK-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 141.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.44
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-N-[(2,2-difluoro-1,3-benzodioxol-5-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-[(2,2-difluoro-1,3-benzodioxol-5-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 71172893) is 7-N-[(2,2-difluoro-1,3-benzodioxol-5-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-[(2,2-difluoro-1,3-benzodioxol-5-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-[(2,2-difluoro-1,3-benzodioxol-5-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 Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)OC(F)(F)O5)n4ncc(F)c4n3)cc21.

What is the InChIKey of 7-N-[(2,2-difluoro-1,3-benzodioxol-5-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 JQWVHBVCLUGQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6O6/c1-33-16-6-12(2-4-18(16)38-24(33)37)9-29-22(35)15-8-17(34-21(32-15)14(26)11-31-34)23(36)30-10-13-3-5-19-20(7-13)40-25(27,28)39-19/h2-8,11H,9-10H2,1H3,(H,29,35)(H,30,36).

What are the key properties of 7-N-[(2,2-difluoro-1,3-benzodioxol-5-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-[(2,2-difluoro-1,3-benzodioxol-5-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 554.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[(2,2-difluoro-1,3-benzodioxol-5-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 71172893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).