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

C45H33F2N13O8 — CID 91580482

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

7-N-benzyl-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 91580482) has the molecular formula C45H33F2N13O8 and a molecular weight of 921.84 g/mol. Its IUPAC name is 7-N-benzyl-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-benzyl-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 91580482
• Molecular Formula: C45H33F2N13O8
• Molecular Weight: 921.84 g/mol
• Exact Mass: 921.25
• IUPAC Name: 7-N-benzyl-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: O=C(NCc1ccc2oc(=O)[nH]c2c1)c1cc(C(=O)NCc2ccccc2)n2ncc(F)c2n1.O=C(NCc1ccc2oc(=O)[nH]c2c1)c1cc(C(=O)NCc2ccccn2)n2ncc(F)c2n1
• InChI: InChI=1S/C23H17FN6O4.C22H16FN7O4/c24-15-12-27-30-18(22(32)26-10-13-4-2-1-3-5-13)9-17(28-20(15)30)21(31)25-11-14-6-7-19-16(8-14)29-23(33)34-19;23-14-11-27-30-17(21(32)26-10-13-3-1-2-6-24-13)8-16(28-19(14)30)20(31)25-9-12-4-5-18-15(7-12)29-22(33)34-18/h1-9,12H,10-11H2,(H,25,31)(H,26,32)(H,29,33);1-8,11H,9-10H2,(H,25,31)(H,26,32)(H,29,33)
• InChIKey: NKARNBKGMGOJBG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 281.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.84
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 7-N-benzyl-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 91580482) is 7-N-benzyl-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

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

The canonical SMILES for 7-N-benzyl-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is O=C(NCc1ccc2oc(=O)[nH]c2c1)c1cc(C(=O)NCc2ccccc2)n2ncc(F)c2n1.O=C(NCc1ccc2oc(=O)[nH]c2c1)c1cc(C(=O)NCc2ccccn2)n2ncc(F)c2n1.

What is the InChIKey of 7-N-benzyl-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is NKARNBKGMGOJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O4.C22H16FN7O4/c24-15-12-27-30-18(22(32)26-10-13-4-2-1-3-5-13)9-17(28-20(15)30)21(31)25-11-14-6-7-19-16(8-14)29-23(33)34-19;23-14-11-27-30-17(21(32)26-10-13-3-1-2-6-24-13)8-16(28-19(14)30)20(31)25-9-12-4-5-18-15(7-12)29-22(33)34-18/h1-9,12H,10-11H2,(H,25,31)(H,26,32)(H,29,33);1-8,11H,9-10H2,(H,25,31)(H,26,32)(H,29,33).

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

7-N-benzyl-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 921.84 g/mol, XLogP of 3.72, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-benzyl-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 91580482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).