7-N-[[4-(dimethylcarbamoyl)cuban-1-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C56H49F2N13O9 — CID 90997041

About 7-N-[[4-(dimethylcarbamoyl)cuban-1-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[[4-(dimethylcarbamoyl)cuban-1-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 90997041) has the molecular formula C56H49F2N13O9 and a molecular weight of 1086.09 g/mol. Its IUPAC name is 7-N-[[4-(dimethylcarbamoyl)cuban-1-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[[4-(dimethylcarbamoyl)cuban-1-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 90997041
• Molecular Formula: C56H49F2N13O9
• Molecular Weight: 1086.09 g/mol
• Exact Mass: 1085.37
• IUPAC Name: 7-N-[[4-(dimethylcarbamoyl)cuban-1-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CC12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CN(C)C(=O)C12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12
• InChI: InChI=1S/C29H26FN7O5.C27H23FN6O4/c1-36(2)27(41)29-21-18-22(29)20-23(29)19(21)28(18,20)10-32-26(40)15-6-14(35-24-12(30)8-33-37(15)24)25(39)31-7-11-3-4-16-13(5-11)34-17(38)9-42-16;1-26-17-20-18(26)22-19(26)21(17)27(20,22)9-30-25(37)14-5-13(33-23-11(28)7-31-34(14)23)24(36)29-6-10-2-3-15-12(4-10)32-16(35)8-38-15/h3-6,8,18-23H,7,9-10H2,1-2H3,(H,31,39)(H,32,40)(H,34,38);2-5,7,17-22H,6,8-9H2,1H3,(H,29,36)(H,30,37)(H,32,35)
• InChIKey: FCSLOVFCPLNFBJ-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 273.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.09
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 7-N-[[4-(dimethylcarbamoyl)cuban-1-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-[[4-(dimethylcarbamoyl)cuban-1-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 90997041) is 7-N-[[4-(dimethylcarbamoyl)cuban-1-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 7-N-[[4-(dimethylcarbamoyl)cuban-1-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-[[4-(dimethylcarbamoyl)cuban-1-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CN(C)C(=O)C12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.

What is the InChIKey of 7-N-[[4-(dimethylcarbamoyl)cuban-1-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is FCSLOVFCPLNFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O5.C27H23FN6O4/c1-36(2)27(41)29-21-18-22(29)20-23(29)19(21)28(18,20)10-32-26(40)15-6-14(35-24-12(30)8-33-37(15)24)25(39)31-7-11-3-4-16-13(5-11)34-17(38)9-42-16;1-26-17-20-18(26)22-19(26)21(17)27(20,22)9-30-25(37)14-5-13(33-23-11(28)7-31-34(14)23)24(36)29-6-10-2-3-15-12(4-10)32-16(35)8-38-15/h3-6,8,18-23H,7,9-10H2,1-2H3,(H,31,39)(H,32,40)(H,34,38);2-5,7,17-22H,6,8-9H2,1H3,(H,29,36)(H,30,37)(H,32,35).

What are the key properties of 7-N-[[4-(dimethylcarbamoyl)cuban-1-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

7-N-[[4-(dimethylcarbamoyl)cuban-1-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 1086.09 g/mol, XLogP of 2.30, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[[4-(dimethylcarbamoyl)cuban-1-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 90997041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).