3-[2-(2-anilinopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C31H23F3N6O — CID 51037824

IUPAC3-[2-(2-anilinopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(Nc5ccccc5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C31H23F3N6O/c1-20-8-10-24(12-23(20)11-9-22-16-35-30(36-17-22)39-26-6-4-3-5-7-26)29(41)38-27-13-25(31(32,33)34)14-28(15-27)40-18-21(2)37-19-40/h3-8,10,12-19H,1-2H3,(H,38,41)(H,35,36,39)
InChIKeyDXELIKRBLYYPBN-UHFFFAOYSA-N
MW552.56 g/mol
LogP6.69
Rot. Bonds5

About 3-[2-(2-anilinopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[2-(2-anilinopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 51037824) has the molecular formula C31H23F3N6O and a molecular weight of 552.56 g/mol. Its IUPAC name is 3-[2-(2-anilinopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(2-anilinopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID51037824
Molecular FormulaC31H23F3N6O
Molecular Weight552.56 g/mol
Exact Mass552.19
IUPAC Name3-[2-(2-anilinopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(Nc5ccccc5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C31H23F3N6O/c1-20-8-10-24(12-23(20)11-9-22-16-35-30(36-17-22)39-26-6-4-3-5-7-26)29(41)38-27-13-25(31(32,33)34)14-28(15-27)40-18-21(2)37-19-40/h3-8,10,12-19H,1-2H3,(H,38,41)(H,35,36,39)
InChIKeyDXELIKRBLYYPBN-UHFFFAOYSA-N
XLogP6.69
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-anilinopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(2-anilinopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 51037824) is 3-[2-(2-anilinopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(2-anilinopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(2-anilinopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(Nc5ccccc5)nc4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[2-(2-anilinopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DXELIKRBLYYPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N6O/c1-20-8-10-24(12-23(20)11-9-22-16-35-30(36-17-22)39-26-6-4-3-5-7-26)29(41)38-27-13-25(31(32,33)34)14-28(15-27)40-18-21(2)37-19-40/h3-8,10,12-19H,1-2H3,(H,38,41)(H,35,36,39).
What are the key properties of 3-[2-(2-anilinopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[2-(2-anilinopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 552.56 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-anilinopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 51037824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).