methyl 3-chloro-6-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate

C20H12ClF5N4O3S — CID 19455953

About methyl 3-chloro-6-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 19455953) has the molecular formula C20H12ClF5N4O3S and a molecular weight of 518.85 g/mol. Its IUPAC name is methyl 3-chloro-6-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-chloro-6-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
• PubChem CID: 19455953
• Molecular Formula: C20H12ClF5N4O3S
• Molecular Weight: 518.85 g/mol
• Exact Mass: 518.02
• IUPAC Name: methyl 3-chloro-6-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
• SMILES: COC(=O)c1sc2cc(NC(=O)c3cc4nc(C)cc(C(F)(F)C(F)(F)F)n4n3)ccc2c1Cl
• InChI: InChI=1S/C20H12ClF5N4O3S/c1-8-5-13(19(22,23)20(24,25)26)30-14(27-8)7-11(29-30)17(31)28-9-3-4-10-12(6-9)34-16(15(10)21)18(32)33-2/h3-7H,1-2H3,(H,28,31)
• InChIKey: JGNINZZDYVUUOV-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.85
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?

The IUPAC name of methyl 3-chloro-6-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 19455953) is methyl 3-chloro-6-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate.

What is the SMILES notation for methyl 3-chloro-6-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?

The canonical SMILES for methyl 3-chloro-6-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=O)c3cc4nc(C)cc(C(F)(F)C(F)(F)F)n4n3)ccc2c1Cl.

What is the InChIKey of methyl 3-chloro-6-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?

The InChIKey is JGNINZZDYVUUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF5N4O3S/c1-8-5-13(19(22,23)20(24,25)26)30-14(27-8)7-11(29-30)17(31)28-9-3-4-10-12(6-9)34-16(15(10)21)18(32)33-2/h3-7H,1-2H3,(H,28,31).

What are the key properties of methyl 3-chloro-6-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?

methyl 3-chloro-6-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 518.85 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-chloro-6-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19455953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).