2-[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

C36H32F3N9O — CID 138556288

IUPAC2-[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(-c3c(C#Cc4cnc5c(Nc6cnn(C7CCN(C)CC7)c6)cccn45)cccc3C(N)=O)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C36H32F3N9O/c1-23-20-46(22-42-23)30-16-25(15-26(17-30)36(37,38)39)33-24(5-3-6-31(33)34(40)49)8-9-29-19-41-35-32(7-4-12-47(29)35)44-27-18-43-48(21-27)28-10-13-45(2)14-11-28/h3-7,12,15-22,28,44H,10-11,13-14H2,1-2H3,(H2,40,49)
InChIKeyWDTXPKYBSIWPOB-UHFFFAOYSA-N
MW663.71 g/mol
LogP6.22
Rot. Bonds6

About 2-[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

2-[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 138556288) has the molecular formula C36H32F3N9O and a molecular weight of 663.71 g/mol. Its IUPAC name is 2-[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 Name2-[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 CID138556288
Molecular FormulaC36H32F3N9O
Molecular Weight663.71 g/mol
Exact Mass663.27
IUPAC Name2-[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(-c3c(C#Cc4cnc5c(Nc6cnn(C7CCN(C)CC7)c6)cccn45)cccc3C(N)=O)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C36H32F3N9O/c1-23-20-46(22-42-23)30-16-25(15-26(17-30)36(37,38)39)33-24(5-3-6-31(33)34(40)49)8-9-29-19-41-35-32(7-4-12-47(29)35)44-27-18-43-48(21-27)28-10-13-45(2)14-11-28/h3-7,12,15-22,28,44H,10-11,13-14H2,1-2H3,(H2,40,49)
InChIKeyWDTXPKYBSIWPOB-UHFFFAOYSA-N
XLogP6.22
TPSA111.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.71
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[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 2-[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 2-[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 138556288) is 2-[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 2-[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 2-[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(-c3c(C#Cc4cnc5c(Nc6cnn(C7CCN(C)CC7)c6)cccn45)cccc3C(N)=O)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-[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 WDTXPKYBSIWPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N9O/c1-23-20-46(22-42-23)30-16-25(15-26(17-30)36(37,38)39)33-24(5-3-6-31(33)34(40)49)8-9-29-19-41-35-32(7-4-12-47(29)35)44-27-18-43-48(21-27)28-10-13-45(2)14-11-28/h3-7,12,15-22,28,44H,10-11,13-14H2,1-2H3,(H2,40,49).
What are the key properties of 2-[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?
2-[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 663.71 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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 138556288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).