3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide

C28H22F3N7O — CID 138982669

IUPAC3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5ccccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H22F3N7O/c1-17-6-7-21(14-25(17)37-27-33-10-8-24(36-27)23-5-3-4-9-32-23)35-26(39)19-11-20(28(29,30)31)13-22(12-19)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
InChIKeyUYYOCEYBUBIFPG-UHFFFAOYSA-N
MW529.53 g/mol
LogP6.36
Rot. Bonds6

About 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide

3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 138982669) has the molecular formula C28H22F3N7O and a molecular weight of 529.53 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID138982669
Molecular FormulaC28H22F3N7O
Molecular Weight529.53 g/mol
Exact Mass529.18
IUPAC Name3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5ccccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H22F3N7O/c1-17-6-7-21(14-25(17)37-27-33-10-8-24(36-27)23-5-3-4-9-32-23)35-26(39)19-11-20(28(29,30)31)13-22(12-19)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
InChIKeyUYYOCEYBUBIFPG-UHFFFAOYSA-N
XLogP6.36
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 158097560
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
N-(3-formyl-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 86660458
4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 69234694
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 24742867
6-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
CID 11956490
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25118033
4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 68852194
5-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-2-carboxamide
CID 11956544
N-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 58774802
cyclohexanecarboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 90214521

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide (CID 138982669) is 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5ccccn5)n4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is UYYOCEYBUBIFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O/c1-17-6-7-21(14-25(17)37-27-33-10-8-24(36-27)23-5-3-4-9-32-23)35-26(39)19-11-20(28(29,30)31)13-22(12-19)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37).
What are the key properties of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide?
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 529.53 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 138982669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).