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

C29H23F3N6O — CID 161134962

IUPAC2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]ethanone
SMILESCc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5ccncc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C29H23F3N6O/c1-18-3-4-22(14-26(18)37-28-34-10-7-25(36-28)21-5-8-33-9-6-21)27(39)13-20-11-23(29(30,31)32)15-24(12-20)38-16-19(2)35-17-38/h3-12,14-17H,13H2,1-2H3,(H,34,36,37)
InChIKeyUMRDPDSVPRMSQO-UHFFFAOYSA-N
MW528.54 g/mol
LogP6.53
Rot. Bonds7

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

2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]ethanone (PubChem CID 161134962) has the molecular formula C29H23F3N6O and a molecular weight of 528.54 g/mol. Its IUPAC name is 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]ethanone
PubChem CID161134962
Molecular FormulaC29H23F3N6O
Molecular Weight528.54 g/mol
Exact Mass528.19
IUPAC Name2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]ethanone
SMILESCc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5ccncc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C29H23F3N6O/c1-18-3-4-22(14-26(18)37-28-34-10-7-25(36-28)21-5-8-33-9-6-21)27(39)13-20-11-23(29(30,31)32)15-24(12-20)38-16-19(2)35-17-38/h3-12,14-17H,13H2,1-2H3,(H,34,36,37)
InChIKeyUMRDPDSVPRMSQO-UHFFFAOYSA-N
XLogP6.53
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 59154232
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
4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 164898147
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
CID 138982669
[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid
CID 66913136
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
cyclohexanecarboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 90214521
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-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 91409436
5-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-2-carboxamide
CID 11956544
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]ethanone?
The IUPAC name of 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]ethanone (CID 161134962) is 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]ethanone.
What is the SMILES notation for 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]ethanone?
The canonical SMILES for 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]ethanone is Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5ccncc5)n4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]ethanone?
The InChIKey is UMRDPDSVPRMSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O/c1-18-3-4-22(14-26(18)37-28-34-10-7-25(36-28)21-5-8-33-9-6-21)27(39)13-20-11-23(29(30,31)32)15-24(12-20)38-16-19(2)35-17-38/h3-12,14-17H,13H2,1-2H3,(H,34,36,37).
What are the key properties of 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]ethanone?
2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]ethanone has a molecular weight of 528.54 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]ethanone is sourced from PubChem (CID 161134962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).