3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C29H24F3N5O2 — CID 24826993

IUPAC3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCNC(=O)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIInChI=1S/C29H24F3N5O2/c1-19-5-6-21(14-20(19)8-10-24-16-34-26-4-2-3-12-37(24)26)28(39)35-23-9-7-22(25(15-23)29(30,31)32)17-36-13-11-33-27(38)18-36/h2-7,9,12,14-16H,11,13,17-18H2,1H3,(H,33,38)(H,35,39)
InChIKeyDHNGYQKVJRHCMS-UHFFFAOYSA-N
MW531.54 g/mol
LogP4.25
Rot. Bonds4

About 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 24826993) has the molecular formula C29H24F3N5O2 and a molecular weight of 531.54 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID24826993
Molecular FormulaC29H24F3N5O2
Molecular Weight531.54 g/mol
Exact Mass531.19
IUPAC Name3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCNC(=O)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIInChI=1S/C29H24F3N5O2/c1-19-5-6-21(14-20(19)8-10-24-16-34-26-4-2-3-12-37(24)26)28(39)35-23-9-7-22(25(15-23)29(30,31)32)17-36-13-11-33-27(38)18-36/h2-7,9,12,14-16H,11,13,17-18H2,1H3,(H,33,38)(H,35,39)
InChIKeyDHNGYQKVJRHCMS-UHFFFAOYSA-N
XLogP4.25
TPSA78.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide
CID 58945635
3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 46839178
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 76974343
3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 24827077
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]benzamide
CID 118494438
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 126550921
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
CID 163483651
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 126713284
N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide
CID 72545199
1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone
CID 149052827
2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone
CID 157298639
tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate
CID 163276209

Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 24826993) is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCNC(=O)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.
What is the InChIKey of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DHNGYQKVJRHCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O2/c1-19-5-6-21(14-20(19)8-10-24-16-34-26-4-2-3-12-37(24)26)28(39)35-23-9-7-22(25(15-23)29(30,31)32)17-36-13-11-33-27(38)18-36/h2-7,9,12,14-16H,11,13,17-18H2,1H3,(H,33,38)(H,35,39).
What are the key properties of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 531.54 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 24826993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).