7-N-[(3-fluorophenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C50H43FN12O8 — CID 91060388

About 7-N-[(3-fluorophenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(3-fluorophenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 91060388) has the molecular formula C50H43FN12O8 and a molecular weight of 958.97 g/mol. Its IUPAC name is 7-N-[(3-fluorophenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[(3-fluorophenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 91060388
• Molecular Formula: C50H43FN12O8
• Molecular Weight: 958.97 g/mol
• Exact Mass: 958.33
• IUPAC Name: 7-N-[(3-fluorophenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: Cc1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3ccnn23)cc1.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(F)c4)n4nccc4n3)cc21
• InChI: InChI=1S/C26H24N6O4.C24H19FN6O4/c1-15-4-7-18(8-5-15)16(2)29-25(34)21-13-19(30-23-10-11-28-32(21)23)24(33)27-14-17-6-9-22-20(12-17)31(3)26(35)36-22;1-30-18-10-15(5-6-20(18)35-24(30)34)13-26-22(32)17-11-19(31-21(29-17)7-8-28-31)23(33)27-12-14-3-2-4-16(25)9-14/h4-13,16H,14H2,1-3H3,(H,27,33)(H,29,34);2-11H,12-13H2,1H3,(H,26,32)(H,27,33)/t16-;/m0./s1
• InChIKey: HDKSGRSTDSWUQG-NTISSMGPSA-N
• XLogP: 5.08
• TPSA: 247.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.97
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 7-N-[(3-fluorophenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 91060388) is 7-N-[(3-fluorophenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

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

The canonical SMILES for 7-N-[(3-fluorophenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3ccnn23)cc1.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(F)c4)n4nccc4n3)cc21.

What is the InChIKey of 7-N-[(3-fluorophenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is HDKSGRSTDSWUQG-NTISSMGPSA-N. The full InChI is InChI=1S/C26H24N6O4.C24H19FN6O4/c1-15-4-7-18(8-5-15)16(2)29-25(34)21-13-19(30-23-10-11-28-32(21)23)24(33)27-14-17-6-9-22-20(12-17)31(3)26(35)36-22;1-30-18-10-15(5-6-20(18)35-24(30)34)13-26-22(32)17-11-19(31-21(29-17)7-8-28-31)23(33)27-12-14-3-2-4-16(25)9-14/h4-13,16H,14H2,1-3H3,(H,27,33)(H,29,34);2-11H,12-13H2,1H3,(H,26,32)(H,27,33)/t16-;/m0./s1.

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

7-N-[(3-fluorophenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 958.97 g/mol, XLogP of 5.08, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[(3-fluorophenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 91060388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).