2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide;N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-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]acetamide

C74H80F8N8O4S2 — CID 159497887

About 2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide;N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-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]acetamide

2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide;N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-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]acetamide (PubChem CID 159497887) has the molecular formula C74H80F8N8O4S2 and a molecular weight of 1389.79 g/mol. Its IUPAC name is 2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide;N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-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]acetamide.

Molecular Properties

• Compound Name: 2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide;N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-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]acetamide
• PubChem CID: 159497887
• Molecular Formula: C74H80F8N8O4S2
• Molecular Weight: 1389.79 g/mol
• Exact Mass: 1388.74
• IUPAC Name: 2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide;N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-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]acetamide
• SMILES: [2H]C([2H])(Sc1nc(=O)c2c(n1CC(=O)N(C([2H])([2H])c1ccc(-c3ccc(C(F)(F)F)cc3)cc1)C([2H])([2H])C([2H])([2H])N(CC)CC)C([2H])([2H])C([2H])(C)C2([2H])[2H])c1ccc(F)cc1.[2H]c1c([2H])c(C(F)(F)F)c([2H])c([2H])c1-c1c([2H])c([2H])c(C([2H])([2H])N(C(=O)Cn2c(SC([2H])([2H])c3ccc(F)cc3)nc(=O)c3c2CCC3)C([2H])([2H])C([2H])([2H])N(CC)CC)c(C)c1[2H]
• InChI: InChI=1S/2C37H40F4N4O2S/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;1-4-43(5-2)19-20-44(22-29-12-11-28(21-25(29)3)27-13-15-30(16-14-27)37(39,40)41)34(46)23-45-33-8-6-7-32(33)35(47)42-36(45)48-24-26-9-17-31(38)18-10-26/h6-17,25H,4-5,18-24H2,1-3H3;9-18,21H,4-8,19-20,22-24H2,1-3H3/i18D2,19D2,20D2,21D2,22D2,24D2,25D;11D,12D,13D,14D,15D,16D,19D2,20D2,21D,22D2,24D2
• InChIKey: LYZWKSISGMFAAW-ZMODCKMESA-N
• XLogP: 14.99
• TPSA: 116.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.79
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide;N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-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]acetamide (CID 159497887) is 2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide;N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-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]acetamide.

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

The canonical SMILES for 2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide;N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-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]acetamide is [2H]C([2H])(Sc1nc(=O)c2c(n1CC(=O)N(C([2H])([2H])c1ccc(-c3ccc(C(F)(F)F)cc3)cc1)C([2H])([2H])C([2H])([2H])N(CC)CC)C([2H])([2H])C([2H])(C)C2([2H])[2H])c1ccc(F)cc1.[2H]c1c([2H])c(C(F)(F)F)c([2H])c([2H])c1-c1c([2H])c([2H])c(C([2H])([2H])N(C(=O)Cn2c(SC([2H])([2H])c3ccc(F)cc3)nc(=O)c3c2CCC3)C([2H])([2H])C([2H])([2H])N(CC)CC)c(C)c1[2H].

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

The InChIKey is LYZWKSISGMFAAW-ZMODCKMESA-N. The full InChI is InChI=1S/2C37H40F4N4O2S/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;1-4-43(5-2)19-20-44(22-29-12-11-28(21-25(29)3)27-13-15-30(16-14-27)37(39,40)41)34(46)23-45-33-8-6-7-32(33)35(47)42-36(45)48-24-26-9-17-31(38)18-10-26/h6-17,25H,4-5,18-24H2,1-3H3;9-18,21H,4-8,19-20,22-24H2,1-3H3/i18D2,19D2,20D2,21D2,22D2,24D2,25D;11D,12D,13D,14D,15D,16D,19D2,20D2,21D,22D2,24D2.

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

2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide;N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-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]acetamide has a molecular weight of 1389.79 g/mol, XLogP of 14.99, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide;N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-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]acetamide is sourced from PubChem (CID 159497887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).