ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carboxylate

C22H28F3N3O4S — CID 90404427

About ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carboxylate

ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carboxylate (PubChem CID 90404427) has the molecular formula C22H28F3N3O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carboxylate
• PubChem CID: 90404427
• Molecular Formula: C22H28F3N3O4S
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.18
• IUPAC Name: ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carboxylate
• SMILES: CCOC(=O)c1cnc2sc(CC(F)(F)F)cc2c1NC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C22H28F3N3O4S/c1-5-31-19(29)16-12-26-18-15(10-14(33-18)11-22(23,24)25)17(16)27-13-6-8-28(9-7-13)20(30)32-21(2,3)4/h10,12-13H,5-9,11H2,1-4H3,(H,26,27)
• InChIKey: OBNBGPICXVQLKP-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carboxylate?

The IUPAC name of ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carboxylate (CID 90404427) is ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2sc(CC(F)(F)F)cc2c1NC1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carboxylate?

The InChIKey is OBNBGPICXVQLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O4S/c1-5-31-19(29)16-12-26-18-15(10-14(33-18)11-22(23,24)25)17(16)27-13-6-8-28(9-7-13)20(30)32-21(2,3)4/h10,12-13H,5-9,11H2,1-4H3,(H,26,27).

What are the key properties of ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carboxylate?

ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 487.54 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 90404427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).