2-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone

C58H46F6N12O3 — CID 158354258

About 2-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone

2-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone (PubChem CID 158354258) has the molecular formula C58H46F6N12O3 and a molecular weight of 1073.07 g/mol. Its IUPAC name is 2-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
• PubChem CID: 158354258
• Molecular Formula: C58H46F6N12O3
• Molecular Weight: 1073.07 g/mol
• Exact Mass: 1072.37
• IUPAC Name: 2-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
• SMILES: Cc1ccc(C(=O)Cc2cc(-n3cnc(CO)c3)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C29H23F3N6O2.C29H23F3N6O/c1-18-4-5-20(12-26(18)37-28-34-8-6-25(36-28)21-3-2-7-33-14-21)27(40)11-19-9-22(29(30,31)32)13-24(10-19)38-15-23(16-39)35-17-38;1-18-5-6-21(13-26(18)37-28-34-9-7-25(36-28)22-4-3-8-33-15-22)27(39)12-20-10-23(29(30,31)32)14-24(11-20)38-16-19(2)35-17-38/h2-10,12-15,17,39H,11,16H2,1H3,(H,34,36,37);3-11,13-17H,12H2,1-2H3,(H,34,36,37)
• InChIKey: GSRLZACLCKCNER-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 191.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.07
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone?

The IUPAC name of 2-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone (CID 158354258) is 2-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone.

What is the SMILES notation for 2-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone?

The canonical SMILES for 2-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone is Cc1ccc(C(=O)Cc2cc(-n3cnc(CO)c3)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 2-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone?

The InChIKey is GSRLZACLCKCNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O2.C29H23F3N6O/c1-18-4-5-20(12-26(18)37-28-34-8-6-25(36-28)21-3-2-7-33-14-21)27(40)11-19-9-22(29(30,31)32)13-24(10-19)38-15-23(16-39)35-17-38;1-18-5-6-21(13-26(18)37-28-34-9-7-25(36-28)22-4-3-8-33-15-22)27(39)12-20-10-23(29(30,31)32)14-24(11-20)38-16-19(2)35-17-38/h2-10,12-15,17,39H,11,16H2,1H3,(H,34,36,37);3-11,13-17H,12H2,1-2H3,(H,34,36,37).

What are the key properties of 2-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone?

2-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone has a molecular weight of 1073.07 g/mol, XLogP of 12.24, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone is sourced from PubChem (CID 158354258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).