3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid

C25H19FN6O6 — CID 59462172

About 3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid

3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 59462172) has the molecular formula C25H19FN6O6 and a molecular weight of 518.46 g/mol. Its IUPAC name is 3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 59462172
• Molecular Formula: C25H19FN6O6
• Molecular Weight: 518.46 g/mol
• Exact Mass: 518.14
• IUPAC Name: 3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
• SMILES: O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(C(=O)O)c4)n4ncc(F)c4n3)cc2N1
• InChI: InChI=1S/C25H19FN6O6/c26-16-11-29-32-19(24(35)28-9-13-2-1-3-15(6-13)25(36)37)8-18(31-22(16)32)23(34)27-10-14-4-5-20-17(7-14)30-21(33)12-38-20/h1-8,11H,9-10,12H2,(H,27,34)(H,28,35)(H,30,33)(H,36,37)
• InChIKey: LMQOCJFDDYGZTJ-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 164.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.46
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (CID 59462172) is 3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(C(=O)O)c4)n4ncc(F)c4n3)cc2N1.

What is the InChIKey of 3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?

The InChIKey is LMQOCJFDDYGZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O6/c26-16-11-29-32-19(24(35)28-9-13-2-1-3-15(6-13)25(36)37)8-18(31-22(16)32)23(34)27-10-14-4-5-20-17(7-14)30-21(33)12-38-20/h1-8,11H,9-10,12H2,(H,27,34)(H,28,35)(H,30,33)(H,36,37).

What are the key properties of 3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?

3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 518.46 g/mol, XLogP of 1.76, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 59462172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).