2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C37H40F4N4O2S — CID 58546456

About 2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 58546456) has the molecular formula C37H40F4N4O2S and a molecular weight of 699.93 g/mol. Its IUPAC name is 2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 58546456
• Molecular Formula: C37H40F4N4O2S
• Molecular Weight: 699.93 g/mol
• Exact Mass: 699.40
• IUPAC Name: 2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c(C(F)(F)F)c([2H])c2[2H])c([2H])c([2H])c1CN(C(=O)Cn1c(SC([2H])([2H])c2ccc(F)cc2)nc(=O)c2c1C([2H])([2H])C([2H])(C)C2([2H])[2H])C([2H])([2H])C([2H])([2H])N(CC)CC
• InChI: InChI=1S/C37H40F4N4O2S/c1-4-43(5-2)18-19-44(22-26-6-10-28(11-7-26)29-12-14-30(15-13-29)37(39,40)41)34(46)23-45-33-21-25(3)20-32(33)35(47)42-36(45)48-24-27-8-16-31(38)17-9-27/h6-17,25H,4-5,18-24H2,1-3H3/i6D,7D,10D,11D,12D,13D,14D,15D,18D2,19D2,20D2,21D2,24D2,25D
• InChIKey: QKGLJWTWWULHSX-HYJHXCOOSA-N
• XLogP: 7.47
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.93
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The IUPAC name of 2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 58546456) is 2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

What is the SMILES notation for 2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The canonical SMILES for 2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is [2H]c1c([2H])c(-c2c([2H])c([2H])c(C(F)(F)F)c([2H])c2[2H])c([2H])c([2H])c1CN(C(=O)Cn1c(SC([2H])([2H])c2ccc(F)cc2)nc(=O)c2c1C([2H])([2H])C([2H])(C)C2([2H])[2H])C([2H])([2H])C([2H])([2H])N(CC)CC.

What is the InChIKey of 2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The InChIKey is QKGLJWTWWULHSX-HYJHXCOOSA-N. The full InChI is InChI=1S/C37H40F4N4O2S/c1-4-43(5-2)18-19-44(22-26-6-10-28(11-7-26)29-12-14-30(15-13-29)37(39,40)41)34(46)23-45-33-21-25(3)20-32(33)35(47)42-36(45)48-24-27-8-16-31(38)17-9-27/h6-17,25H,4-5,18-24H2,1-3H3/i6D,7D,10D,11D,12D,13D,14D,15D,18D2,19D2,20D2,21D2,24D2,25D.

What are the key properties of 2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 699.93 g/mol, XLogP of 7.47, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 58546456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).