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

C23H17FN6O6S — CID 70310795

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

5-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 70310795) has the molecular formula C23H17FN6O6S and a molecular weight of 524.49 g/mol. Its IUPAC name is 5-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
• PubChem CID: 70310795
• Molecular Formula: C23H17FN6O6S
• Molecular Weight: 524.49 g/mol
• Exact Mass: 524.09
• IUPAC Name: 5-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
• SMILES: Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)s4)n4ncc(F)c4n3)cc21
• InChI: InChI=1S/C23H17FN6O6S/c1-29-15-6-11(2-4-17(15)36-23(29)35)8-25-20(31)14-7-16(30-19(28-14)13(24)10-27-30)21(32)26-9-12-3-5-18(37-12)22(33)34/h2-7,10H,8-9H2,1H3,(H,25,31)(H,26,32)(H,33,34)
• InChIKey: BPWCXNKIOJJGHV-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 160.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.49
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 70310795) is 5-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)s4)n4ncc(F)c4n3)cc21.

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

The InChIKey is BPWCXNKIOJJGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O6S/c1-29-15-6-11(2-4-17(15)36-23(29)35)8-25-20(31)14-7-16(30-19(28-14)13(24)10-27-30)21(32)26-9-12-3-5-18(37-12)22(33)34/h2-7,10H,8-9H2,1H3,(H,25,31)(H,26,32)(H,33,34).

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

5-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-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 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 70310795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).