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

C25H19FN6O6 — CID 59461059

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

7-N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461059) has the molecular formula C25H19FN6O6 and a molecular weight of 518.46 g/mol. Its IUPAC name is 7-N-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59461059
• Molecular Formula: C25H19FN6O6
• Molecular Weight: 518.46 g/mol
• Exact Mass: 518.14
• IUPAC Name: 7-N-(1,3-benzodioxol-5-ylmethyl)-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)OCO5)n4ncc(F)c4n3)cc21
• InChI: InChI=1S/C25H19FN6O6/c1-31-17-6-13(2-4-19(17)38-25(31)35)9-27-23(33)16-8-18(32-22(30-16)15(26)11-29-32)24(34)28-10-14-3-5-20-21(7-14)37-12-36-20/h2-8,11H,9-10,12H2,1H3,(H,27,33)(H,28,34)
• InChIKey: ADQFOZSAELXZLM-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 141.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.46
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-N-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461059) is 7-N-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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)OCO5)n4ncc(F)c4n3)cc21.

What is the InChIKey of 7-N-(1,3-benzodioxol-5-ylmethyl)-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 ADQFOZSAELXZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O6/c1-31-17-6-13(2-4-19(17)38-25(31)35)9-27-23(33)16-8-18(32-22(30-16)15(26)11-29-32)24(34)28-10-14-3-5-20-21(7-14)37-12-36-20/h2-8,11H,9-10,12H2,1H3,(H,27,33)(H,28,34).

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

7-N-(1,3-benzodioxol-5-ylmethyl)-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 518.46 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(1,3-benzodioxol-5-ylmethyl)-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 59461059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).