4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

C37H34F3N9O — CID 145422158

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5c(Nc6cnn(C7CCN(C)CC7)c6)cccn45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C37H34F3N9O/c1-24-6-7-27(36(50)45-29-16-28(37(38,39)40)17-33(18-29)47-21-25(2)42-23-47)15-26(24)8-9-32-20-41-35-34(5-4-12-48(32)35)44-30-19-43-49(22-30)31-10-13-46(3)14-11-31/h4-7,12,15-23,31,44H,10-11,13-14H2,1-3H3,(H,45,50)
InChIKeyXOEDRRIISVFOSQ-UHFFFAOYSA-N
MW677.74 g/mol
LogP7.01
Rot. Bonds6

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 145422158) has the molecular formula C37H34F3N9O and a molecular weight of 677.74 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
PubChem CID145422158
Molecular FormulaC37H34F3N9O
Molecular Weight677.74 g/mol
Exact Mass677.28
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5c(Nc6cnn(C7CCN(C)CC7)c6)cccn45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C37H34F3N9O/c1-24-6-7-27(36(50)45-29-16-28(37(38,39)40)17-33(18-29)47-21-25(2)42-23-47)15-26(24)8-9-32-20-41-35-34(5-4-12-48(32)35)44-30-19-43-49(22-30)31-10-13-46(3)14-11-31/h4-7,12,15-23,31,44H,10-11,13-14H2,1-3H3,(H,45,50)
InChIKeyXOEDRRIISVFOSQ-UHFFFAOYSA-N
XLogP7.01
TPSA97.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.74
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 145422158) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5c(Nc6cnn(C7CCN(C)CC7)c6)cccn45)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The InChIKey is XOEDRRIISVFOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N9O/c1-24-6-7-27(36(50)45-29-16-28(37(38,39)40)17-33(18-29)47-21-25(2)42-23-47)15-26(24)8-9-32-20-41-35-34(5-4-12-48(32)35)44-30-19-43-49(22-30)31-10-13-46(3)14-11-31/h4-7,12,15-23,31,44H,10-11,13-14H2,1-3H3,(H,45,50).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 677.74 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 145422158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).