4-methyl-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,3-diene-1-carboxamide

C28H24F3N7O — CID 142778928

About 4-methyl-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,3-diene-1-carboxamide

4-methyl-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 142778928) has the molecular formula C28H24F3N7O and a molecular weight of 531.54 g/mol. Its IUPAC name is 4-methyl-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,3-diene-1-carboxamide
• PubChem CID: 142778928
• Molecular Formula: C28H24F3N7O
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.20
• IUPAC Name: 4-methyl-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,3-diene-1-carboxamide
• SMILES: CC1=CC=C(C(N)=O)CC1(Nc1nccc(-c2cccnc2)n1)c1cc(-n2cnc(C)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H24F3N7O/c1-17-5-6-19(25(32)39)13-27(17,37-26-34-9-7-24(36-26)20-4-3-8-33-14-20)21-10-22(28(29,30)31)12-23(11-21)38-15-18(2)35-16-38/h3-12,14-16H,13H2,1-2H3,(H2,32,39)(H,34,36,37)
• InChIKey: GKIJCRKYULRODK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,3-diene-1-carboxamide?

The IUPAC name of 4-methyl-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,3-diene-1-carboxamide (CID 142778928) is 4-methyl-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,3-diene-1-carboxamide.

What is the SMILES notation for 4-methyl-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,3-diene-1-carboxamide?

The canonical SMILES for 4-methyl-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,3-diene-1-carboxamide is CC1=CC=C(C(N)=O)CC1(Nc1nccc(-c2cccnc2)n1)c1cc(-n2cnc(C)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 4-methyl-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,3-diene-1-carboxamide?

The InChIKey is GKIJCRKYULRODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O/c1-17-5-6-19(25(32)39)13-27(17,37-26-34-9-7-24(36-26)20-4-3-8-33-14-20)21-10-22(28(29,30)31)12-23(11-21)38-15-18(2)35-16-38/h3-12,14-16H,13H2,1-2H3,(H2,32,39)(H,34,36,37).

What are the key properties of 4-methyl-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,3-diene-1-carboxamide?

4-methyl-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142778928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).