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

C29H26F3N5O — CID 24826975

IUPAC3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIInChI=1S/C29H26F3N5O/c1-20-5-6-22(16-21(20)8-10-25-18-34-27-4-2-3-13-37(25)27)28(38)35-24-9-7-23(26(17-24)29(30,31)32)19-36-14-11-33-12-15-36/h2-7,9,13,16-18,33H,11-12,14-15,19H2,1H3,(H,35,38)
InChIKeyOMFSRNKSJGOABX-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.72
Rot. Bonds4

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

3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 24826975) has the molecular formula C29H26F3N5O and a molecular weight of 517.56 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID24826975
Molecular FormulaC29H26F3N5O
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC Name3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIInChI=1S/C29H26F3N5O/c1-20-5-6-22(16-21(20)8-10-25-18-34-27-4-2-3-13-37(25)27)28(38)35-24-9-7-23(26(17-24)29(30,31)32)19-36-14-11-33-12-15-36/h2-7,9,13,16-18,33H,11-12,14-15,19H2,1H3,(H,35,38)
InChIKeyOMFSRNKSJGOABX-UHFFFAOYSA-N
XLogP4.72
TPSA61.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.72
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-(piperazin-1-ylmethyl)-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

Nilotinib
CID 644241
Ponatinib
CID 24826799
Acalabrutinib
CID 71226662
Bafetinib
CID 11387605
Radotinib
CID 16063245
Ponatinib Hydrochloride
CID 46908927
Olverembatinib
CID 51038269
Gsk2816126
CID 68210102
Luxeptinib
CID 118480924
AR-H047108
CID 9864291
Vamotinib
CID 71475839
Nilotinib Hydrochloride Anhydrous
CID 16006490

Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide (CID 24826975) is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCNCC3)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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OMFSRNKSJGOABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O/c1-20-5-6-22(16-21(20)8-10-25-18-34-27-4-2-3-13-37(25)27)28(38)35-24-9-7-23(26(17-24)29(30,31)32)19-36-14-11-33-12-15-36/h2-7,9,13,16-18,33H,11-12,14-15,19H2,1H3,(H,35,38).
What are the key properties of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 517.56 g/mol, XLogP of 4.72, 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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 24826975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).