N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide

C37H40F4N4O2S — CID 58546340

About N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide

N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide (PubChem CID 58546340) has the molecular formula C37H40F4N4O2S and a molecular weight of 709.99 g/mol. Its IUPAC name is N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide
• PubChem CID: 58546340
• Molecular Formula: C37H40F4N4O2S
• Molecular Weight: 709.99 g/mol
• Exact Mass: 709.46
• IUPAC Name: N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide
• SMILES: [2H]c1c([2H])c(CSc2nc(=O)c3c(n2C([2H])([2H])C(=O)N(C([2H])([2H])c2c([2H])c([2H])c(-c4c([2H])c([2H])c(C(F)(F)F)c([2H])c4[2H])c([2H])c2[2H])C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C)C([2H])([2H])C)C([2H])([2H])C([2H])(C)C3([2H])[2H])c([2H])c([2H])c1F
• 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/i4D2,5D2,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D2,19D2,20D2,21D2,22D2,23D2,25D
• InChIKey: QKGLJWTWWULHSX-XTVKCHPESA-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	709.99
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide?

The IUPAC name of N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide (CID 58546340) is N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide.

What is the SMILES notation for N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide?

The canonical SMILES for N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide is [2H]c1c([2H])c(CSc2nc(=O)c3c(n2C([2H])([2H])C(=O)N(C([2H])([2H])c2c([2H])c([2H])c(-c4c([2H])c([2H])c(C(F)(F)F)c([2H])c4[2H])c([2H])c2[2H])C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C)C([2H])([2H])C)C([2H])([2H])C([2H])(C)C3([2H])[2H])c([2H])c([2H])c1F.

What is the InChIKey of N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide?

The InChIKey is QKGLJWTWWULHSX-XTVKCHPESA-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/i4D2,5D2,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D2,19D2,20D2,21D2,22D2,23D2,25D.

What are the key properties of N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide?

N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide has a molecular weight of 709.99 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 N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 58546340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).