propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate

C22H22F5N5O4S — CID 19455787

About propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate

propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 19455787) has the molecular formula C22H22F5N5O4S and a molecular weight of 547.51 g/mol. Its IUPAC name is propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
• PubChem CID: 19455787
• Molecular Formula: C22H22F5N5O4S
• Molecular Weight: 547.51 g/mol
• Exact Mass: 547.13
• IUPAC Name: propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
• SMILES: CCCOC(=O)c1c(NC(=O)c2cc3nc(C)cc(C(F)(F)C(F)(F)F)n3n2)sc(C(=O)N(C)C)c1C
• InChI: InChI=1S/C22H22F5N5O4S/c1-6-7-36-20(35)15-11(3)16(19(34)31(4)5)37-18(15)29-17(33)12-9-14-28-10(2)8-13(32(14)30-12)21(23,24)22(25,26)27/h8-9H,6-7H2,1-5H3,(H,29,33)
• InChIKey: JXFXJCACHQQYLI-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?

The IUPAC name of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate (CID 19455787) is propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?

The canonical SMILES for propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2cc3nc(C)cc(C(F)(F)C(F)(F)F)n3n2)sc(C(=O)N(C)C)c1C.

What is the InChIKey of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?

The InChIKey is JXFXJCACHQQYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N5O4S/c1-6-7-36-20(35)15-11(3)16(19(34)31(4)5)37-18(15)29-17(33)12-9-14-28-10(2)8-13(32(14)30-12)21(23,24)22(25,26)27/h8-9H,6-7H2,1-5H3,(H,29,33).

What are the key properties of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?

propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 547.51 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19455787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).