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

C24H18FN5O6S — CID 146788188

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

5-[[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 146788188) has the molecular formula C24H18FN5O6S and a molecular weight of 523.50 g/mol. Its IUPAC name is 5-[[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
• PubChem CID: 146788188
• Molecular Formula: C24H18FN5O6S
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.10
• IUPAC Name: 5-[[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
• SMILES: O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)s4)n4ncc(F)c4n3)cc2C1
• InChI: InChI=1S/C24H18FN5O6S/c25-16-10-28-30-18(23(33)27-9-15-2-4-20(37-15)24(34)35)7-17(29-21(16)30)22(32)26-8-12-1-3-19-13(5-12)6-14(31)11-36-19/h1-5,7,10H,6,8-9,11H2,(H,26,32)(H,27,33)(H,34,35)
• InChIKey: RVHJMDBNLOHNKQ-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 151.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 146788188) is 5-[[[3-fluoro-5-[(3-oxo-4H-chromen-6-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-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)s4)n4ncc(F)c4n3)cc2C1.

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

The InChIKey is RVHJMDBNLOHNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O6S/c25-16-10-28-30-18(23(33)27-9-15-2-4-20(37-15)24(34)35)7-17(29-21(16)30)22(32)26-8-12-1-3-19-13(5-12)6-14(31)11-36-19/h1-5,7,10H,6,8-9,11H2,(H,26,32)(H,27,33)(H,34,35).

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

5-[[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 523.50 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 146788188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).