4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-3-yl(pyrimidin-2-yl)amino]benzamide

C28H22F3N7O — CID 90687315

IUPAC4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-3-yl(pyrimidin-2-yl)amino]benzamide
SMILESCc1cnc(-c2cc(NC(=O)c3ccc(C)c(N(c4cccnc4)c4ncccn4)c3)cc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C28H22F3N7O/c1-17-6-7-19(13-24(17)38(23-5-3-8-32-16-23)27-33-9-4-10-34-27)26(39)37-22-12-20(25-35-15-18(2)36-25)11-21(14-22)28(29,30)31/h3-16H,1-2H3,(H,35,36)(H,37,39)
InChIKeyAGMLPURVWMZPRF-UHFFFAOYSA-N
MW529.53 g/mol
LogP6.62
Rot. Bonds6

About 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-3-yl(pyrimidin-2-yl)amino]benzamide

4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-3-yl(pyrimidin-2-yl)amino]benzamide (PubChem CID 90687315) has the molecular formula C28H22F3N7O and a molecular weight of 529.53 g/mol. Its IUPAC name is 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-3-yl(pyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-3-yl(pyrimidin-2-yl)amino]benzamide
PubChem CID90687315
Molecular FormulaC28H22F3N7O
Molecular Weight529.53 g/mol
Exact Mass529.18
IUPAC Name4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-3-yl(pyrimidin-2-yl)amino]benzamide
SMILESCc1cnc(-c2cc(NC(=O)c3ccc(C)c(N(c4cccnc4)c4ncccn4)c3)cc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C28H22F3N7O/c1-17-6-7-19(13-24(17)38(23-5-3-8-32-16-23)27-33-9-4-10-34-27)26(39)37-22-12-20(25-35-15-18(2)36-25)11-21(14-22)28(29,30)31/h3-16H,1-2H3,(H,35,36)(H,37,39)
InChIKeyAGMLPURVWMZPRF-UHFFFAOYSA-N
XLogP6.62
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-3-yl(pyrimidin-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-3-yl(pyrimidin-2-yl)amino]benzamide (CID 90687315) is 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-3-yl(pyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-3-yl(pyrimidin-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-3-yl(pyrimidin-2-yl)amino]benzamide is Cc1cnc(-c2cc(NC(=O)c3ccc(C)c(N(c4cccnc4)c4ncccn4)c3)cc(C(F)(F)F)c2)[nH]1.
What is the InChIKey of 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-3-yl(pyrimidin-2-yl)amino]benzamide?
The InChIKey is AGMLPURVWMZPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O/c1-17-6-7-19(13-24(17)38(23-5-3-8-32-16-23)27-33-9-4-10-34-27)26(39)37-22-12-20(25-35-15-18(2)36-25)11-21(14-22)28(29,30)31/h3-16H,1-2H3,(H,35,36)(H,37,39).
What are the key properties of 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-3-yl(pyrimidin-2-yl)amino]benzamide?
4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-3-yl(pyrimidin-2-yl)amino]benzamide has a molecular weight of 529.53 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-3-yl(pyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 90687315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).