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

C37H40F4N4O2S — CID 58546402

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

2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide (PubChem CID 58546402) has the molecular formula C37H40F4N4O2S and a molecular weight of 693.89 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-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]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-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide
• PubChem CID: 58546402
• Molecular Formula: C37H40F4N4O2S
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.36
• IUPAC Name: 2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide
• SMILES: [2H]c1c([2H])c(C([2H])([2H])N(CCN(CC)CC)C(=O)C([2H])([2H])n2c(SC([2H])([2H])c3ccc(F)cc3)nc(=O)c3c2CCC3)c([2H])c([2H])c1-c1c([2H])c([2H])c(C(F)(F)F)c(C)c1[2H]
• InChI: InChI=1S/C37H40F4N4O2S/c1-4-43(5-2)19-20-44(22-26-9-13-28(14-10-26)29-15-18-32(25(3)21-29)37(39,40)41)34(46)23-45-33-8-6-7-31(33)35(47)42-36(45)48-24-27-11-16-30(38)17-12-27/h9-18,21H,4-8,19-20,22-24H2,1-3H3/i9D,10D,13D,14D,15D,18D,21D,22D2,23D2,24D2
• InChIKey: GVZMGVLVFKBXLB-QUPXWPOVSA-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	693.89
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-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]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-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide (CID 58546402) is 2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]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-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]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-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide is [2H]c1c([2H])c(C([2H])([2H])N(CCN(CC)CC)C(=O)C([2H])([2H])n2c(SC([2H])([2H])c3ccc(F)cc3)nc(=O)c3c2CCC3)c([2H])c([2H])c1-c1c([2H])c([2H])c(C(F)(F)F)c(C)c1[2H].

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-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide?

The InChIKey is GVZMGVLVFKBXLB-QUPXWPOVSA-N. The full InChI is InChI=1S/C37H40F4N4O2S/c1-4-43(5-2)19-20-44(22-26-9-13-28(14-10-26)29-15-18-32(25(3)21-29)37(39,40)41)34(46)23-45-33-8-6-7-31(33)35(47)42-36(45)48-24-27-11-16-30(38)17-12-27/h9-18,21H,4-8,19-20,22-24H2,1-3H3/i9D,10D,13D,14D,15D,18D,21D,22D2,23D2,24D2.

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-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide?

2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide has a molecular weight of 693.89 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-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide is sourced from PubChem (CID 58546402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).