2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide

C31H33F3N8O5S — CID 177160211

About 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide

2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide (PubChem CID 177160211) has the molecular formula C31H33F3N8O5S and a molecular weight of 686.72 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide
• PubChem CID: 177160211
• Molecular Formula: C31H33F3N8O5S
• Molecular Weight: 686.72 g/mol
• Exact Mass: 686.22
• IUPAC Name: 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide
• SMILES: C=C(CCNC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc21)C(F)(F)F
• InChI: InChI=1S/C31H33F3N8O5S/c1-5-20-24(40-10-12-41(13-11-40)30(46)23-25(44)18(3)37-16-38-23)26(45)27-28(39-29(48-27)19-7-9-36-22(14-19)47-4)42(20)15-21(43)35-8-6-17(2)31(32,33)34/h7,9,14,16,44H,2,5-6,8,10-13,15H2,1,3-4H3,(H,35,43)
• InChIKey: RISLIRKLEYJNJL-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 155.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.72
LogP ≤ 5	3.48
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-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide?

The IUPAC name of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide (CID 177160211) is 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide.

What is the SMILES notation for 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide?

The canonical SMILES for 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide is C=C(CCNC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc21)C(F)(F)F.

What is the InChIKey of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide?

The InChIKey is RISLIRKLEYJNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O5S/c1-5-20-24(40-10-12-41(13-11-40)30(46)23-25(44)18(3)37-16-38-23)26(45)27-28(39-29(48-27)19-7-9-36-22(14-19)47-4)42(20)15-21(43)35-8-6-17(2)31(32,33)34/h7,9,14,16,44H,2,5-6,8,10-13,15H2,1,3-4H3,(H,35,43).

What are the key properties of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide?

2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide has a molecular weight of 686.72 g/mol, XLogP of 3.48, 10 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-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide is sourced from PubChem (CID 177160211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).