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

C19H13F4N7O5 — CID 25055852

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

3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 25055852) has the molecular formula C19H13F4N7O5 and a molecular weight of 495.35 g/mol. Its IUPAC name is 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[(2,2,2-trifluoroacetyl)amino]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-trifluoroacetyl)amino]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 25055852
• Molecular Formula: C19H13F4N7O5
• Molecular Weight: 495.35 g/mol
• Exact Mass: 495.09
• IUPAC Name: 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: O=C1COc2ccc(CNC(=O)c3cc(C(=O)NNC(=O)C(F)(F)F)n4ncc(F)c4n3)cc2N1
• InChI: InChI=1S/C19H13F4N7O5/c20-9-6-25-30-12(17(33)28-29-18(34)19(21,22)23)4-11(27-15(9)30)16(32)24-5-8-1-2-13-10(3-8)26-14(31)7-35-13/h1-4,6H,5,7H2,(H,24,32)(H,26,31)(H,28,33)(H,29,34)
• InChIKey: GGWNXPQOZNCRGX-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 155.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.35
LogP ≤ 5	0.45
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-trifluoroacetyl)amino]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-trifluoroacetyl)amino]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 25055852) is 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[(2,2,2-trifluoroacetyl)amino]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-trifluoroacetyl)amino]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-trifluoroacetyl)amino]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is O=C1COc2ccc(CNC(=O)c3cc(C(=O)NNC(=O)C(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-trifluoroacetyl)amino]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The InChIKey is GGWNXPQOZNCRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N7O5/c20-9-6-25-30-12(17(33)28-29-18(34)19(21,22)23)4-11(27-15(9)30)16(32)24-5-8-1-2-13-10(3-8)26-14(31)7-35-13/h1-4,6H,5,7H2,(H,24,32)(H,26,31)(H,28,33)(H,29,34).

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

3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 495.35 g/mol, XLogP of 0.45, 4 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-trifluoroacetyl)amino]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 25055852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).