2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide

C28H22F3N7O — CID 50996472

About 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide

2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide (PubChem CID 50996472) has the molecular formula C28H22F3N7O and a molecular weight of 545.62 g/mol. Its IUPAC name is 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide.

Molecular Properties

• Compound Name: 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide
• PubChem CID: 50996472
• Molecular Formula: C28H22F3N7O
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.28
• IUPAC Name: 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide
• SMILES: [2H]c1nc(Nc2c([2H])c(C(=O)Nc3c([2H])c(-n4c([2H])nc(C([2H])([2H])[2H])c4[2H])c([2H])c(C(F)(F)F)c3[2H])c([2H])c([2H])c2C([2H])([2H])[2H])nc(-c2cccnc2)c1[2H]
• InChI: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)/i1D3,2D3,5D,6D,7D,9D,10D,11D,12D,13D,15D,16D
• InChIKey: HHZIURLSWUIHRB-OKFACHCWSA-N
• XLogP: 6.36
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide?

The IUPAC name of 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide (CID 50996472) is 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide.

What is the SMILES notation for 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide?

The canonical SMILES for 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide is [2H]c1nc(Nc2c([2H])c(C(=O)Nc3c([2H])c(-n4c([2H])nc(C([2H])([2H])[2H])c4[2H])c([2H])c(C(F)(F)F)c3[2H])c([2H])c([2H])c2C([2H])([2H])[2H])nc(-c2cccnc2)c1[2H].

What is the InChIKey of 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide?

The InChIKey is HHZIURLSWUIHRB-OKFACHCWSA-N. The full InChI is InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)/i1D3,2D3,5D,6D,7D,9D,10D,11D,12D,13D,15D,16D.

What are the key properties of 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide?

2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide has a molecular weight of 545.62 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[2,5-dideuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide is sourced from PubChem (CID 50996472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).