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-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C46H32F5N13O8 — CID 90883337

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-[[2-(trifluoromethyl)-4-pyridinyl]methyl]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-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 90883337) has the molecular formula C46H32F5N13O8 and a molecular weight of 989.83 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-[[2-(trifluoromethyl)-4-pyridinyl]methyl]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-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 90883337
• Molecular Formula: C46H32F5N13O8
• Molecular Weight: 989.83 g/mol
• Exact Mass: 989.24
• 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-[[2-(trifluoromethyl)-4-pyridinyl]methyl]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)NCc2ccnc(C(F)(F)F)c2)n2ncc(F)c2n1
• InChI: InChI=1S/C23H15F4N7O4.C23H17FN6O4/c24-13-10-31-34-16(21(36)30-9-12-3-4-28-18(6-12)23(25,26)27)7-15(32-19(13)34)20(35)29-8-11-1-2-17-14(5-11)33-22(37)38-17;24-15-12-27-30-18(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/h1-7,10H,8-9H2,(H,29,35)(H,30,36)(H,33,37);1-9,12H,10-11H2,(H,25,31)(H,26,32)(H,29,33)
• InChIKey: QCEBXWSNYPRJMZ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 281.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.83
LogP ≤ 5	4.74
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-[[2-(trifluoromethyl)-4-pyridinyl]methyl]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-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 90883337) 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-[[2-(trifluoromethyl)-4-pyridinyl]methyl]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-[[2-(trifluoromethyl)-4-pyridinyl]methyl]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-[[2-(trifluoromethyl)-4-pyridinyl]methyl]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)NCc2ccnc(C(F)(F)F)c2)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-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is QCEBXWSNYPRJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N7O4.C23H17FN6O4/c24-13-10-31-34-16(21(36)30-9-12-3-4-28-18(6-12)23(25,26)27)7-15(32-19(13)34)20(35)29-8-11-1-2-17-14(5-11)33-22(37)38-17;24-15-12-27-30-18(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/h1-7,10H,8-9H2,(H,29,35)(H,30,36)(H,33,37);1-9,12H,10-11H2,(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-[[2-(trifluoromethyl)-4-pyridinyl]methyl]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-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 989.83 g/mol, XLogP of 4.74, 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-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 90883337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).