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

C37H40F4N4O2S — CID 126651723

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

2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5-trideuterio-6-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 126651723) has the molecular formula C37H40F4N4O2S and a molecular weight of 691.88 g/mol. Its IUPAC name is 2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5-trideuterio-6-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5-trideuterio-6-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 126651723
• Molecular Formula: C37H40F4N4O2S
• Molecular Weight: 691.88 g/mol
• Exact Mass: 691.35
• IUPAC Name: 2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5-trideuterio-6-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• SMILES: [2H]c1c([2H])c(-c2ccc(C(F)(F)F)cc2)c([2H])c(C)c1CN(C(=O)C([2H])([2H])n1c(SC([2H])([2H])c2ccc(F)cc2)nc(=O)c2c1CCC2)C([2H])([2H])C([2H])([2H])N(CC)CC
• InChI: InChI=1S/C37H40F4N4O2S/c1-4-43(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/h9-18,21H,4-8,19-20,22-24H2,1-3H3/i11D,12D,19D2,20D2,21D,23D2,24D2
• InChIKey: BMGHCNZMKBDJJE-GHZQXPITSA-N
• XLogP: 7.53
• 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	691.88
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5-trideuterio-6-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 126651723) is 2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5-trideuterio-6-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5-trideuterio-6-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is [2H]c1c([2H])c(-c2ccc(C(F)(F)F)cc2)c([2H])c(C)c1CN(C(=O)C([2H])([2H])n1c(SC([2H])([2H])c2ccc(F)cc2)nc(=O)c2c1CCC2)C([2H])([2H])C([2H])([2H])N(CC)CC.

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

The InChIKey is BMGHCNZMKBDJJE-GHZQXPITSA-N. The full InChI is InChI=1S/C37H40F4N4O2S/c1-4-43(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/h9-18,21H,4-8,19-20,22-24H2,1-3H3/i11D,12D,19D2,20D2,21D,23D2,24D2.

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

2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5-trideuterio-6-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 691.88 g/mol, XLogP of 7.53, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5-trideuterio-6-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 126651723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).