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

C19H15F4N7O4 — CID 25056380

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

3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroethylamino)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 25056380) has the molecular formula C19H15F4N7O4 and a molecular weight of 481.37 g/mol. Its IUPAC name is 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroethylamino)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroethylamino)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 25056380
• Molecular Formula: C19H15F4N7O4
• Molecular Weight: 481.37 g/mol
• Exact Mass: 481.11
• IUPAC Name: 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroethylamino)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: O=C1COc2ccc(CNC(=O)c3cc(C(=O)NNCC(F)(F)F)n4ncc(F)c4n3)cc2N1
• InChI: InChI=1S/C19H15F4N7O4/c20-10-6-26-30-13(18(33)29-25-8-19(21,22)23)4-12(28-16(10)30)17(32)24-5-9-1-2-14-11(3-9)27-15(31)7-34-14/h1-4,6,25H,5,7-8H2,(H,24,32)(H,27,31)(H,29,33)
• InChIKey: LOMUIOFUDMPBMI-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 138.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.37
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroethylamino)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 25056380) is 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroethylamino)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

What is the SMILES notation for 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroethylamino)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The canonical SMILES for 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroethylamino)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is O=C1COc2ccc(CNC(=O)c3cc(C(=O)NNCC(F)(F)F)n4ncc(F)c4n3)cc2N1.

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

The InChIKey is LOMUIOFUDMPBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N7O4/c20-10-6-26-30-13(18(33)29-25-8-19(21,22)23)4-12(28-16(10)30)17(32)24-5-9-1-2-14-11(3-9)27-15(31)7-34-14/h1-4,6,25H,5,7-8H2,(H,24,32)(H,27,31)(H,29,33).

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

3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroethylamino)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 481.37 g/mol, XLogP of 0.93, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroethylamino)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 25056380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).