3-fluoro-7-N-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C22H21FN6O5 — CID 59461807

About 3-fluoro-7-N-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-7-N-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461807) has the molecular formula C22H21FN6O5 and a molecular weight of 468.45 g/mol. Its IUPAC name is 3-fluoro-7-N-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 3-fluoro-7-N-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59461807
• Molecular Formula: C22H21FN6O5
• Molecular Weight: 468.45 g/mol
• Exact Mass: 468.16
• IUPAC Name: 3-fluoro-7-N-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CC(=O)C(C)(C)NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12
• InChI: InChI=1S/C22H21FN6O5/c1-11(30)22(2,3)28-21(33)16-7-15(27-19-13(23)9-25-29(16)19)20(32)24-8-12-4-5-17-14(6-12)26-18(31)10-34-17/h4-7,9H,8,10H2,1-3H3,(H,24,32)(H,26,31)(H,28,33)
• InChIKey: DJPREKRWNBYGFZ-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 143.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.45
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 3-fluoro-7-N-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461807) is 3-fluoro-7-N-(2-methyl-3-oxobutan-2-yl)-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 3-fluoro-7-N-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 3-fluoro-7-N-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)C(C)(C)NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.

What is the InChIKey of 3-fluoro-7-N-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is DJPREKRWNBYGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O5/c1-11(30)22(2,3)28-21(33)16-7-15(27-19-13(23)9-25-29(16)19)20(32)24-8-12-4-5-17-14(6-12)26-18(31)10-34-17/h4-7,9H,8,10H2,1-3H3,(H,24,32)(H,26,31)(H,28,33).

What are the key properties of 3-fluoro-7-N-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

3-fluoro-7-N-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 468.45 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-7-N-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).