2-(trifluoromethoxy)ethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C20H19F6N3O4S — CID 146452970

About 2-(trifluoromethoxy)ethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate

2-(trifluoromethoxy)ethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 146452970) has the molecular formula C20H19F6N3O4S and a molecular weight of 511.44 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2-(trifluoromethoxy)ethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 146452970
• Molecular Formula: C20H19F6N3O4S
• Molecular Weight: 511.44 g/mol
• Exact Mass: 511.10
• IUPAC Name: 2-(trifluoromethoxy)ethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: CNC(=O)c1csc2c(C(F)(F)F)cc(C3CC4(C3)CN(C(=O)OCCOC(F)(F)F)C4)nc12
• InChI: InChI=1S/C20H19F6N3O4S/c1-27-16(30)11-7-34-15-12(19(21,22)23)4-13(28-14(11)15)10-5-18(6-10)8-29(9-18)17(31)32-2-3-33-20(24,25)26/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,27,30)
• InChIKey: YUHLLRCBLLEQMS-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.44
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)ethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of 2-(trifluoromethoxy)ethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 146452970) is 2-(trifluoromethoxy)ethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for 2-(trifluoromethoxy)ethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for 2-(trifluoromethoxy)ethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CNC(=O)c1csc2c(C(F)(F)F)cc(C3CC4(C3)CN(C(=O)OCCOC(F)(F)F)C4)nc12.

What is the InChIKey of 2-(trifluoromethoxy)ethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is YUHLLRCBLLEQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3O4S/c1-27-16(30)11-7-34-15-12(19(21,22)23)4-13(28-14(11)15)10-5-18(6-10)8-29(9-18)17(31)32-2-3-33-20(24,25)26/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,27,30).

What are the key properties of 2-(trifluoromethoxy)ethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

2-(trifluoromethoxy)ethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 511.44 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(trifluoromethoxy)ethyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 146452970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).