2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-[1-(2-methoxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide

C36H42F3N7O7S — CID 177160062

About 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-[1-(2-methoxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide

2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-[1-(2-methoxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide (PubChem CID 177160062) has the molecular formula C36H42F3N7O7S and a molecular weight of 773.83 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-[1-(2-methoxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-[1-(2-methoxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide
• PubChem CID: 177160062
• Molecular Formula: C36H42F3N7O7S
• Molecular Weight: 773.83 g/mol
• Exact Mass: 773.28
• IUPAC Name: 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-[1-(2-methoxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide
• SMILES: C=C(CC(C)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nc(C3=CCN(C(=O)COC)CC3)sc21)C(F)(F)F
• InChI: InChI=1S/C36H42F3N7O7S/c1-5-24-30(44-11-13-45(14-12-44)34(51)28-31(49)23-8-15-53-25(23)17-40-28)32(50)29-35(46(24)18-26(47)41-21(3)16-20(2)36(37,38)39)54-33(42-29)22-6-9-43(10-7-22)27(48)19-52-4/h6,17,21,49H,2,5,7-16,18-19H2,1,3-4H3,(H,41,47)
• InChIKey: YFXHJOBLEJMLBR-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 159.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.83
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-[1-(2-methoxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide?

The IUPAC name of 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-[1-(2-methoxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide (CID 177160062) is 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-[1-(2-methoxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide.

What is the SMILES notation for 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-[1-(2-methoxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide?

The canonical SMILES for 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-[1-(2-methoxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide is C=C(CC(C)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nc(C3=CCN(C(=O)COC)CC3)sc21)C(F)(F)F.

What is the InChIKey of 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-[1-(2-methoxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide?

The InChIKey is YFXHJOBLEJMLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F3N7O7S/c1-5-24-30(44-11-13-45(14-12-44)34(51)28-31(49)23-8-15-53-25(23)17-40-28)32(50)29-35(46(24)18-26(47)41-21(3)16-20(2)36(37,38)39)54-33(42-29)22-6-9-43(10-7-22)27(48)19-52-4/h6,17,21,49H,2,5,7-16,18-19H2,1,3-4H3,(H,41,47).

What are the key properties of 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-[1-(2-methoxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide?

2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-[1-(2-methoxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide has a molecular weight of 773.83 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-[1-(2-methoxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide is sourced from PubChem (CID 177160062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).