methyl 2-[[1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazol-4-yl]methylamino]acetate

C31H27F3N8O3 — CID 130471946

About methyl 2-[[1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazol-4-yl]methylamino]acetate

methyl 2-[[1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazol-4-yl]methylamino]acetate (PubChem CID 130471946) has the molecular formula C31H27F3N8O3 and a molecular weight of 616.60 g/mol. Its IUPAC name is methyl 2-[[1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazol-4-yl]methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazol-4-yl]methylamino]acetate
• PubChem CID: 130471946
• Molecular Formula: C31H27F3N8O3
• Molecular Weight: 616.60 g/mol
• Exact Mass: 616.22
• IUPAC Name: methyl 2-[[1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazol-4-yl]methylamino]acetate
• SMILES: COC(=O)CNCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C31H27F3N8O3/c1-19-5-6-20(10-27(19)41-30-37-9-7-26(40-30)21-4-3-8-35-14-21)29(44)39-23-11-22(31(32,33)34)12-25(13-23)42-17-24(38-18-42)15-36-16-28(43)45-2/h3-14,17-18,36H,15-16H2,1-2H3,(H,39,44)(H,37,40,41)
• InChIKey: WEZVMUHTGNZMDS-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 135.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazol-4-yl]methylamino]acetate?

The IUPAC name of methyl 2-[[1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazol-4-yl]methylamino]acetate (CID 130471946) is methyl 2-[[1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazol-4-yl]methylamino]acetate.

What is the SMILES notation for methyl 2-[[1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazol-4-yl]methylamino]acetate?

The canonical SMILES for methyl 2-[[1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazol-4-yl]methylamino]acetate is COC(=O)CNCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of methyl 2-[[1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazol-4-yl]methylamino]acetate?

The InChIKey is WEZVMUHTGNZMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N8O3/c1-19-5-6-20(10-27(19)41-30-37-9-7-26(40-30)21-4-3-8-35-14-21)29(44)39-23-11-22(31(32,33)34)12-25(13-23)42-17-24(38-18-42)15-36-16-28(43)45-2/h3-14,17-18,36H,15-16H2,1-2H3,(H,39,44)(H,37,40,41).

What are the key properties of methyl 2-[[1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazol-4-yl]methylamino]acetate?

methyl 2-[[1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazol-4-yl]methylamino]acetate has a molecular weight of 616.60 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazol-4-yl]methylamino]acetate is sourced from PubChem (CID 130471946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).