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

C20H18FN7O4 — CID 59460981

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

7-N-(azetidin-3-yl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460981) has the molecular formula C20H18FN7O4 and a molecular weight of 439.41 g/mol. Its IUPAC name is 7-N-(azetidin-3-yl)-3-fluoro-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-(azetidin-3-yl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59460981
• Molecular Formula: C20H18FN7O4
• Molecular Weight: 439.41 g/mol
• Exact Mass: 439.14
• IUPAC Name: 7-N-(azetidin-3-yl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC4CNC4)n4ncc(F)c4n3)cc2N1
• InChI: InChI=1S/C20H18FN7O4/c21-12-8-24-28-15(20(31)25-11-6-22-7-11)4-14(27-18(12)28)19(30)23-5-10-1-2-16-13(3-10)26-17(29)9-32-16/h1-4,8,11,22H,5-7,9H2,(H,23,30)(H,25,31)(H,26,29)
• InChIKey: QBDAWEPVWVNRCJ-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 138.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.41
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-N-(azetidin-3-yl)-3-fluoro-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-(azetidin-3-yl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460981) is 7-N-(azetidin-3-yl)-3-fluoro-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-(azetidin-3-yl)-3-fluoro-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-(azetidin-3-yl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC4CNC4)n4ncc(F)c4n3)cc2N1.

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

The InChIKey is QBDAWEPVWVNRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O4/c21-12-8-24-28-15(20(31)25-11-6-22-7-11)4-14(27-18(12)28)19(30)23-5-10-1-2-16-13(3-10)26-17(29)9-32-16/h1-4,8,11,22H,5-7,9H2,(H,23,30)(H,25,31)(H,26,29).

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

7-N-(azetidin-3-yl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 439.41 g/mol, XLogP of -0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(azetidin-3-yl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).