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

C19H16F5N5O4S — CID 19455790

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

ethyl 5-carbamoyl-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 19455790) has the molecular formula C19H16F5N5O4S and a molecular weight of 505.43 g/mol. Its IUPAC name is ethyl 5-carbamoyl-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: ethyl 5-carbamoyl-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: 19455790
• Molecular Formula: C19H16F5N5O4S
• Molecular Weight: 505.43 g/mol
• Exact Mass: 505.08
• IUPAC Name: ethyl 5-carbamoyl-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2cc3nc(C)cc(C(F)(F)C(F)(F)F)n3n2)sc(C(N)=O)c1C
• InChI: InChI=1S/C19H16F5N5O4S/c1-4-33-17(32)12-8(3)13(14(25)30)34-16(12)27-15(31)9-6-11-26-7(2)5-10(29(11)28-9)18(20,21)19(22,23)24/h5-6H,4H2,1-3H3,(H2,25,30)(H,27,31)
• InChIKey: IWEKDPYBKTWBDX-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 128.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.43
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
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 ethyl 5-carbamoyl-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 ethyl 5-carbamoyl-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate (CID 19455790) is ethyl 5-carbamoyl-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 ethyl 5-carbamoyl-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 ethyl 5-carbamoyl-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc3nc(C)cc(C(F)(F)C(F)(F)F)n3n2)sc(C(N)=O)c1C.

What is the InChIKey of ethyl 5-carbamoyl-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 IWEKDPYBKTWBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N5O4S/c1-4-33-17(32)12-8(3)13(14(25)30)34-16(12)27-15(31)9-6-11-26-7(2)5-10(29(11)28-9)18(20,21)19(22,23)24/h5-6H,4H2,1-3H3,(H2,25,30)(H,27,31).

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

ethyl 5-carbamoyl-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 505.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-carbamoyl-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 19455790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).