4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C29H24F3N7O — CID 164898147

IUPAC4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(C(F)(F)F)cc(C)c2NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cn1
InChIInChI=1S/C29H24F3N7O/c1-17-6-7-20(12-24(17)37-28-34-10-8-23(36-28)21-5-4-9-33-14-21)27(40)38-26-18(2)11-22(29(30,31)32)13-25(26)39-15-19(3)35-16-39/h4-16H,1-3H3,(H,38,40)(H,34,36,37)
InChIKeyUCMZMONHSOBZLM-UHFFFAOYSA-N
MW543.55 g/mol
LogP6.66
Rot. Bonds6

About 4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 164898147) has the molecular formula C29H24F3N7O and a molecular weight of 543.55 g/mol. Its IUPAC name is 4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID164898147
Molecular FormulaC29H24F3N7O
Molecular Weight543.55 g/mol
Exact Mass543.20
IUPAC Name4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(C(F)(F)F)cc(C)c2NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cn1
InChIInChI=1S/C29H24F3N7O/c1-17-6-7-20(12-24(17)37-28-34-10-8-23(36-28)21-5-4-9-33-14-21)27(40)38-26-18(2)11-22(29(30,31)32)13-25(26)39-15-19(3)35-16-39/h4-16H,1-3H3,(H,38,40)(H,34,36,37)
InChIKeyUCMZMONHSOBZLM-UHFFFAOYSA-N
XLogP6.66
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 56.66
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
cyclohexanecarboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 90214521
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 174444600
2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 59154232
butane-1,1-disulfonic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 118865666
6-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
CID 11956490
3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 50996651
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
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]oxybenzamide
CID 25226423
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
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 164898147) is 4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is Cc1cn(-c2cc(C(F)(F)F)cc(C)c2NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cn1.
What is the InChIKey of 4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is UCMZMONHSOBZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O/c1-17-6-7-20(12-24(17)37-28-34-10-8-23(36-28)21-5-4-9-33-14-21)27(40)38-26-18(2)11-22(29(30,31)32)13-25(26)39-15-19(3)35-16-39/h4-16H,1-3H3,(H,38,40)(H,34,36,37).
What are the key properties of 4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 543.55 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 164898147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).