2-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-methyl-4-(trifluoromethyl)thiophen-2-yl]acetamide

C31H34F3N9O5S — CID 177182079

About 2-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-methyl-4-(trifluoromethyl)thiophen-2-yl]acetamide

2-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-methyl-4-(trifluoromethyl)thiophen-2-yl]acetamide (PubChem CID 177182079) has the molecular formula C31H34F3N9O5S and a molecular weight of 703.74 g/mol. Its IUPAC name is 2-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-methyl-4-(trifluoromethyl)thiophen-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-methyl-4-(trifluoromethyl)thiophen-2-yl]acetamide
• PubChem CID: 177182079
• Molecular Formula: C31H34F3N9O5S
• Molecular Weight: 703.74 g/mol
• Exact Mass: 703.25
• IUPAC Name: 2-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-methyl-4-(trifluoromethyl)thiophen-2-yl]acetamide
• SMILES: [2H]C1([2H])CCC(c2nc3n(CC(=O)Nc4scc(C(F)(F)F)c4C)c(CC)c(N4CCN(C(=O)c5ncnc(C)c5O)CC4)c(=O)n3n2)=CCO1
• InChI: InChI=1S/C31H34F3N9O5S/c1-4-21-24(40-8-10-41(11-9-40)28(46)23-25(45)18(3)35-16-36-23)29(47)43-30(38-26(39-43)19-6-5-12-48-13-7-19)42(21)14-22(44)37-27-17(2)20(15-49-27)31(32,33)34/h7,15-16,45H,4-6,8-14H2,1-3H3,(H,37,44)/i12D2
• InChIKey: DWYRPHPLVUHKPB-XUWBISKJSA-N
• XLogP: 3.44
• TPSA: 160.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.74
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-methyl-4-(trifluoromethyl)thiophen-2-yl]acetamide?

The IUPAC name of 2-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-methyl-4-(trifluoromethyl)thiophen-2-yl]acetamide (CID 177182079) is 2-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-methyl-4-(trifluoromethyl)thiophen-2-yl]acetamide.

What is the SMILES notation for 2-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-methyl-4-(trifluoromethyl)thiophen-2-yl]acetamide?

The canonical SMILES for 2-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-methyl-4-(trifluoromethyl)thiophen-2-yl]acetamide is [2H]C1([2H])CCC(c2nc3n(CC(=O)Nc4scc(C(F)(F)F)c4C)c(CC)c(N4CCN(C(=O)c5ncnc(C)c5O)CC4)c(=O)n3n2)=CCO1.

What is the InChIKey of 2-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-methyl-4-(trifluoromethyl)thiophen-2-yl]acetamide?

The InChIKey is DWYRPHPLVUHKPB-XUWBISKJSA-N. The full InChI is InChI=1S/C31H34F3N9O5S/c1-4-21-24(40-8-10-41(11-9-40)28(46)23-25(45)18(3)35-16-36-23)29(47)43-30(38-26(39-43)19-6-5-12-48-13-7-19)42(21)14-22(44)37-27-17(2)20(15-49-27)31(32,33)34/h7,15-16,45H,4-6,8-14H2,1-3H3,(H,37,44)/i12D2.

What are the key properties of 2-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-methyl-4-(trifluoromethyl)thiophen-2-yl]acetamide?

2-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-methyl-4-(trifluoromethyl)thiophen-2-yl]acetamide has a molecular weight of 703.74 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-methyl-4-(trifluoromethyl)thiophen-2-yl]acetamide is sourced from PubChem (CID 177182079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).