N-[2-(dimethylamino)ethyl]-1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide

C59H61F6N13O5 — CID 159915797

IUPACN-[2-(dimethylamino)ethyl]-1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(C(=O)NCCN(C)C)n4C)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H30F3N7O2.C29H31F3N6O3/c1-19-6-7-22(12-21(19)8-9-25-16-35-27(39(25)5)29(42)34-10-11-38(3)4)28(41)37-24-13-23(30(31,32)33)14-26(15-24)40-17-20(2)36-18-40;1-19-3-4-21(15-20(19)6-8-24-17-34-27(26(33)40)36(24)2)28(41)35-23-7-5-22(25(16-23)29(30,31)32)18-38-11-9-37(10-12-38)13-14-39/h6-7,12-18H,10-11H2,1-5H3,(H,34,42)(H,37,41);3-5,7,15-17,39H,9-14,18H2,1-2H3,(H2,33,40)(H,35,41)
InChIKeyNXTKTAAANQULOH-UHFFFAOYSA-N
MW1146.21 g/mol
LogP6.79
Rot. Bonds14

About N-[2-(dimethylamino)ethyl]-1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide

N-[2-(dimethylamino)ethyl]-1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide (PubChem CID 159915797) has the molecular formula C59H61F6N13O5 and a molecular weight of 1146.21 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide
PubChem CID159915797
Molecular FormulaC59H61F6N13O5
Molecular Weight1146.21 g/mol
Exact Mass1145.48
IUPAC NameN-[2-(dimethylamino)ethyl]-1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(C(=O)NCCN(C)C)n4C)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H30F3N7O2.C29H31F3N6O3/c1-19-6-7-22(12-21(19)8-9-25-16-35-27(39(25)5)29(42)34-10-11-38(3)4)28(41)37-24-13-23(30(31,32)33)14-26(15-24)40-17-20(2)36-18-40;1-19-3-4-21(15-20(19)6-8-24-17-34-27(26(33)40)36(24)2)28(41)35-23-7-5-22(25(16-23)29(30,31)32)18-38-11-9-37(10-12-38)13-14-39/h6-7,12-18H,10-11H2,1-5H3,(H,34,42)(H,37,41);3-5,7,15-17,39H,9-14,18H2,1-2H3,(H2,33,40)(H,35,41)
InChIKeyNXTKTAAANQULOH-UHFFFAOYSA-N
XLogP6.79
TPSA213.80 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.21
LogP ≤ 56.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[2-(dimethylamino)ethyl]-1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide with MolForge

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Related Compounds

5-[(5-{[4-{[4-(2-Hydroxyethyl)piperazin-1-Yl]methyl}-3-(Trifluoromethyl)phenyl]carbamoyl}-2-Methylphenyl)ethynyl]-1-Methyl-1h-Imidazole-2-Carboxamide
CID 24863123
5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-3-(trifluoromethyl)phenylcarbamoyl)-2-methylphenyl)ethynyl)-N,1-dimethyl-1H-imidazole-2-carboxamide
CID 46864270
5-((5-(4-((4-(2-methoxyethyl)piperazin-1-yl)methyl)-3-(trifluoromethyl)phenylcarbamoyl)-2-methylphenyl)ethynyl)-1-methyl-1H-imidazole-2-carboxamide
CID 54587257
3-[2-(Imidazo[1,2-a]pyridin-3-yl)ethynyl]-4-methyl-N-{3-[4-(1-pyrrolidinylmethyl)-1H-imidazol-1-yl]-5-(trifluoromethyl)phenyl}-benzamide
CID 24826733
1-Methyl-5-(2-methyl-5-[4-(4-methyl-piperazin-1-ylmethyl)-3-trifluoromethyl-phenylcarbamoyl]-phenylethynyl)-1H-imidazole-2-carboxylic acid amide
CID 24862886
3-[2-[2-(2-hydroxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 51037825
N,1-dimethyl-5-((2-methyl-5-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenylcarbamoyl)phenyl)ethynyl)-1H-imidazole-2-carboxamide
CID 54581358
N-(2-hydroxyethyl)-1-methyl-5-((2-methyl-5-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenylcarbamoyl)phenyl)ethynyl)-1H-imidazole-2-carboxamide
CID 54582383
2-(4-(4-(3-((2-carbamoyl-1-methyl-1H-imidazol-5-yl)ethynyl)-4-methylbenzamido)-2-(trifluoromethyl)benzyl)piperazin-1-yl)acetic acid
CID 54582384
5-[2-[5-[[4-[[4-(2-Hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide
CID 72200325
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)benzamide
CID 117609869
N-(3-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzamide
CID 16214860

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide (CID 159915797) is N-[2-(dimethylamino)ethyl]-1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(C(=O)NCCN(C)C)n4C)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide?
The InChIKey is NXTKTAAANQULOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O2.C29H31F3N6O3/c1-19-6-7-22(12-21(19)8-9-25-16-35-27(39(25)5)29(42)34-10-11-38(3)4)28(41)37-24-13-23(30(31,32)33)14-26(15-24)40-17-20(2)36-18-40;1-19-3-4-21(15-20(19)6-8-24-17-34-27(26(33)40)36(24)2)28(41)35-23-7-5-22(25(16-23)29(30,31)32)18-38-11-9-37(10-12-38)13-14-39/h6-7,12-18H,10-11H2,1-5H3,(H,34,42)(H,37,41);3-5,7,15-17,39H,9-14,18H2,1-2H3,(H2,33,40)(H,35,41).
What are the key properties of N-[2-(dimethylamino)ethyl]-1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide?
N-[2-(dimethylamino)ethyl]-1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide has a molecular weight of 1146.21 g/mol, XLogP of 6.79, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 159915797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).