4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid

C23H17FN6O6S — CID 59461561

About 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid

4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 59461561) has the molecular formula C23H17FN6O6S and a molecular weight of 524.49 g/mol. Its IUPAC name is 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
• PubChem CID: 59461561
• Molecular Formula: C23H17FN6O6S
• Molecular Weight: 524.49 g/mol
• Exact Mass: 524.09
• IUPAC Name: 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
• SMILES: O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4csc(C(=O)O)c4)n4ncc(F)c4n3)cc2N1
• InChI: InChI=1S/C23H17FN6O6S/c24-13-8-27-30-16(22(33)26-7-12-4-18(23(34)35)37-10-12)5-15(29-20(13)30)21(32)25-6-11-1-2-17-14(3-11)28-19(31)9-36-17/h1-5,8,10H,6-7,9H2,(H,25,32)(H,26,33)(H,28,31)(H,34,35)
• InChIKey: UXWUFLJLKTXINI-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 164.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.49
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

The IUPAC name of 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 59461561) is 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

The canonical SMILES for 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4csc(C(=O)O)c4)n4ncc(F)c4n3)cc2N1.

What is the InChIKey of 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

The InChIKey is UXWUFLJLKTXINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O6S/c24-13-8-27-30-16(22(33)26-7-12-4-18(23(34)35)37-10-12)5-15(29-20(13)30)21(32)25-6-11-1-2-17-14(3-11)28-19(31)9-36-17/h1-5,8,10H,6-7,9H2,(H,25,32)(H,26,33)(H,28,31)(H,34,35).

What are the key properties of 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 524.49 g/mol, XLogP of 1.82, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59461561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).