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

C28H22F3N7O — CID 50997357

IUPAC2,3,6-trideuterio-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide
SMILES[2H]c1c([2H])c(C([2H])([2H])[2H])c(Nc2nccc(-c3cccnc3)n2)c([2H])c1C(=O)Nc1c([2H])c(-n2cnc(C([2H])([2H])[2H])c2)c([2H])c(C(F)(F)F)c1[2H]
InChIInChI=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,10D,11D,12D,13D
InChIKeyHHZIURLSWUIHRB-WOYMLVGWSA-N
MW541.60 g/mol
LogP6.36
Rot. Bonds8

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

2,3,6-trideuterio-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 50997357) has the molecular formula C28H22F3N7O and a molecular weight of 541.60 g/mol. Its IUPAC name is 2,3,6-trideuterio-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2,3,6-trideuterio-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID50997357
Molecular FormulaC28H22F3N7O
Molecular Weight541.60 g/mol
Exact Mass541.26
IUPAC Name2,3,6-trideuterio-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide
SMILES[2H]c1c([2H])c(C([2H])([2H])[2H])c(Nc2nccc(-c3cccnc3)n2)c([2H])c1C(=O)Nc1c([2H])c(-n2cnc(C([2H])([2H])[2H])c2)c([2H])c(C(F)(F)F)c1[2H]
InChIInChI=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,10D,11D,12D,13D
InChIKeyHHZIURLSWUIHRB-WOYMLVGWSA-N
XLogP6.36
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2,3,6-trideuterio-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 50997546
3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 50995943
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
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-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-(trideuteriomethyl)benzamide
CID 50996473
3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 50995578
N,2,3-trideuterio-4-methyl-5-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 50997179
2,3,6-trideuterio-N-[3-(2,5-dideuterio-4-methylimidazol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,3,6-trideuterio-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide
CID 158538529
N-[3-[5-deuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide
CID 154024534
3-[(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 50995030
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 158097560
6-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
CID 11956490
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,2,2-trifluoroacetic acid
CID 171390255

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trideuterio-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2,3,6-trideuterio-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide (CID 50997357) is 2,3,6-trideuterio-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2,3,6-trideuterio-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2,3,6-trideuterio-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide is [2H]c1c([2H])c(C([2H])([2H])[2H])c(Nc2nccc(-c3cccnc3)n2)c([2H])c1C(=O)Nc1c([2H])c(-n2cnc(C([2H])([2H])[2H])c2)c([2H])c(C(F)(F)F)c1[2H].
What is the InChIKey of 2,3,6-trideuterio-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HHZIURLSWUIHRB-WOYMLVGWSA-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,10D,11D,12D,13D.
What are the key properties of 2,3,6-trideuterio-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
2,3,6-trideuterio-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 541.60 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-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)-N-[2,4,6-trideuterio-3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 50997357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).