5-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid

C₂₁H₁₅ClFN₅O₄S — CID 59462224

About 5-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 59462224) has the molecular formula C₂₁H₁₅ClFN₅O₄S and a molecular weight of 487.90 g/mol. Its IUPAC name is 5-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
• PubChem CID: 59462224
• Molecular Formula: C₂₁H₁₅ClFN₅O₄S
• Molecular Weight: 487.90 g/mol
• Exact Mass: 487.05
• IUPAC Name: 5-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
• SMILES: O=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2nccc2n1
• InChI: InChI=1S/C21H15ClFN5O4S/c22-13-7-11(1-3-14(13)23)9-24-19(29)15-8-16(28-18(27-15)5-6-26-28)20(30)25-10-12-2-4-17(33-12)21(31)32/h1-8H,9-10H2,(H,24,29)(H,25,30)(H,31,32)
• InChIKey: IGELMZZAVIVTLS-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 125.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.90
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 59462224) is 5-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is O=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2nccc2n1.

What is the InChIKey of 5-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

The InChIKey is IGELMZZAVIVTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O4S/c22-13-7-11(1-3-14(13)23)9-24-19(29)15-8-16(28-18(27-15)5-6-26-28)20(30)25-10-12-2-4-17(33-12)21(31)32/h1-8H,9-10H2,(H,24,29)(H,25,30)(H,31,32).

What are the key properties of 5-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

5-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 487.90 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59462224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59462224 — identifiers, structure, computed properties (public domain)

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