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

C91H77F6N16O5PS — CID 158796235

IUPAC3-[2-[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12.Cc1ccc(C(=O)Nc2cc(-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
InChIInChI=1S/C33H32N5O2PS.C29H26F3N7O2.C29H19F3N4O/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;1-18-4-5-20(10-19(18)6-7-22-15-36-24(16-35-22)14-26(33)40)28(41)37-23-11-21(29(30,31)32)12-25(13-23)39-9-8-34-27(39)17-38(2)3;1-19-6-7-21(12-20(19)8-9-23-17-34-16-22-4-2-3-5-27(22)23)28(37)35-25-13-24(29(30,31)32)14-26(15-25)36-11-10-33-18-36/h6,9-10,13-19,21-22H,4-5,11-12,20H2,1-3H3,(H,36,39);4-5,8-13,15-16H,14,17H2,1-3H3,(H2,33,40)(H,37,41);2-7,10-18H,1H3,(H,35,37)
InChIKeyISWYOHGLHCSJIX-UHFFFAOYSA-N
MW1651.75 g/mol
LogP16.42
Rot. Bonds16

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

3-[2-[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide (PubChem CID 158796235) has the molecular formula C91H77F6N16O5PS and a molecular weight of 1651.75 g/mol. Its IUPAC name is 3-[2-[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide
PubChem CID158796235
Molecular FormulaC91H77F6N16O5PS
Molecular Weight1651.75 g/mol
Exact Mass1650.56
IUPAC Name3-[2-[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12.Cc1ccc(C(=O)Nc2cc(-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
InChIInChI=1S/C33H32N5O2PS.C29H26F3N7O2.C29H19F3N4O/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;1-18-4-5-20(10-19(18)6-7-22-15-36-24(16-35-22)14-26(33)40)28(41)37-23-11-21(29(30,31)32)12-25(13-23)39-9-8-34-27(39)17-38(2)3;1-19-6-7-21(12-20(19)8-9-23-17-34-16-22-4-2-3-5-27(22)23)28(37)35-25-13-24(29(30,31)32)14-26(15-25)36-11-10-33-18-36/h6,9-10,13-19,21-22H,4-5,11-12,20H2,1-3H3,(H,36,39);4-5,8-13,15-16H,14,17H2,1-3H3,(H2,33,40)(H,37,41);2-7,10-18H,1H3,(H,35,37)
InChIKeyISWYOHGLHCSJIX-UHFFFAOYSA-N
XLogP16.42
TPSA258.96 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001651.75
LogP ≤ 516.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[2-[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide with MolForge

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Related Compounds

3-[2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide
CID 157169596
1-[3-[2-(2-Amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(2-cyclopropyl-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-2-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[2-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazol-5-yl]ethynyl]phenyl]ethanone
CID 158693585
1-[3-[2-(2-Amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(2-cyclopropyl-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-2-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[2-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazol-5-yl]ethynyl]phenyl]ethanone
CID 158821558
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
4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-[(2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethynyl]benzamide
CID 160665357
1-[3-(2-Imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 163469216
3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide
CID 57775125

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide?
The IUPAC name of 3-[2-[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide (CID 158796235) is 3-[2-[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide.
What is the SMILES notation for 3-[2-[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide?
The canonical SMILES for 3-[2-[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12.Cc1ccc(C(=O)Nc2cc(-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 3-[2-[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide?
The InChIKey is ISWYOHGLHCSJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N5O2PS.C29H26F3N7O2.C29H19F3N4O/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;1-18-4-5-20(10-19(18)6-7-22-15-36-24(16-35-22)14-26(33)40)28(41)37-23-11-21(29(30,31)32)12-25(13-23)39-9-8-34-27(39)17-38(2)3;1-19-6-7-21(12-20(19)8-9-23-17-34-16-22-4-2-3-5-27(22)23)28(37)35-25-13-24(29(30,31)32)14-26(15-25)36-11-10-33-18-36/h6,9-10,13-19,21-22H,4-5,11-12,20H2,1-3H3,(H,36,39);4-5,8-13,15-16H,14,17H2,1-3H3,(H2,33,40)(H,37,41);2-7,10-18H,1H3,(H,35,37).
What are the key properties of 3-[2-[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide?
3-[2-[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide has a molecular weight of 1651.75 g/mol, XLogP of 16.42, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-dimethylphosphoryl-N-[4-methyl-3-(2-thieno[2,3-b]pyridin-5-ylethynyl)phenyl]-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 158796235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).