2-[5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]pyrazin-2-yl]acetamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone

C93H79F6N14O5PS — CID 159839157

About 2-[5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]pyrazin-2-yl]acetamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone

2-[5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]pyrazin-2-yl]acetamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone (PubChem CID 159839157) has the molecular formula C93H79F6N14O5PS and a molecular weight of 1649.78 g/mol. Its IUPAC name is 2-[5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]pyrazin-2-yl]acetamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 2-[5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]pyrazin-2-yl]acetamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone
• PubChem CID: 159839157
• Molecular Formula: C93H79F6N14O5PS
• Molecular Weight: 1649.78 g/mol
• Exact Mass: 1648.57
• IUPAC Name: 2-[5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]pyrazin-2-yl]acetamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone
• SMILES: Cc1ccc(C(=O)Cc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12.Cc1ccc(C(=O)Cc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc(CC(N)=O)cn1.Cc1ccc(NC(=O)c2cc(-n3cnc(CN4CCCC4)c3)cc(P(C)(C)=O)c2)cc1C#Cc1cnc2sccc2c1
• InChI: InChI=1S/C33H32N5O2PS.C30H27F3N6O2.C30H20F3N3O/c1-23-6-9-28(15-25(23)8-7-24-14-26-10-13-42-33(26)34-19-24)36-32(39)27-16-30(18-31(17-27)41(2,3)40)38-21-29(35-22-38)20-37-11-4-5-12-37;1-19-4-5-22(13-21(19)6-7-24-16-37-25(17-36-24)15-28(34)41)27(40)12-20-10-23(30(31,32)33)14-26(11-20)39-9-8-35-29(39)18-38(2)3;1-20-6-7-23(15-22(20)8-9-25-18-35-17-24-4-2-3-5-28(24)25)29(37)14-21-12-26(30(31,32)33)16-27(13-21)36-11-10-34-19-36/h6,9-10,13-19,21-22H,4-5,11-12,20H2,1-3H3,(H,36,39);4-5,8-11,13-14,16-17H,12,15,18H2,1-3H3,(H2,34,41);2-7,10-13,15-19H,14H2,1H3
• InChIKey: NOLRSWLSWLXLTO-UHFFFAOYSA-N
• XLogP: 16.76
• TPSA: 234.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1649.78
LogP ≤ 5	16.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]pyrazin-2-yl]acetamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone?

The IUPAC name of 2-[5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]pyrazin-2-yl]acetamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone (CID 159839157) is 2-[5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]pyrazin-2-yl]acetamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone.

What is the SMILES notation for 2-[5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]pyrazin-2-yl]acetamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone?

The canonical SMILES for 2-[5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]pyrazin-2-yl]acetamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone is Cc1ccc(C(=O)Cc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12.Cc1ccc(C(=O)Cc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc(CC(N)=O)cn1.Cc1ccc(NC(=O)c2cc(-n3cnc(CN4CCCC4)c3)cc(P(C)(C)=O)c2)cc1C#Cc1cnc2sccc2c1.

What is the InChIKey of 2-[5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]pyrazin-2-yl]acetamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone?

The InChIKey is NOLRSWLSWLXLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N5O2PS.C30H27F3N6O2.C30H20F3N3O/c1-23-6-9-28(15-25(23)8-7-24-14-26-10-13-42-33(26)34-19-24)36-32(39)27-16-30(18-31(17-27)41(2,3)40)38-21-29(35-22-38)20-37-11-4-5-12-37;1-19-4-5-22(13-21(19)6-7-24-16-37-25(17-36-24)15-28(34)41)27(40)12-20-10-23(30(31,32)33)14-26(11-20)39-9-8-35-29(39)18-38(2)3;1-20-6-7-23(15-22(20)8-9-25-18-35-17-24-4-2-3-5-28(24)25)29(37)14-21-12-26(30(31,32)33)16-27(13-21)36-11-10-34-19-36/h6,9-10,13-19,21-22H,4-5,11-12,20H2,1-3H3,(H,36,39);4-5,8-11,13-14,16-17H,12,15,18H2,1-3H3,(H2,34,41);2-7,10-13,15-19H,14H2,1H3.

What are the key properties of 2-[5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]pyrazin-2-yl]acetamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone?

2-[5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]pyrazin-2-yl]acetamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone has a molecular weight of 1649.78 g/mol, XLogP of 16.76, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]pyrazin-2-yl]acetamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone is sourced from PubChem (CID 159839157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).