3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C29H21F3N6O2 — CID 24826714

IUPAC3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCC(=O)Nc1cccn2c(C#Cc3cc(C(=O)Nc4cc(-n5ccnc5)cc(C(F)(F)F)c4)ccc3C)cnc12
InChIInChI=1S/C29H21F3N6O2/c1-18-5-6-21(12-20(18)7-8-24-16-34-27-26(35-19(2)39)4-3-10-38(24)27)28(40)36-23-13-22(29(30,31)32)14-25(15-23)37-11-9-33-17-37/h3-6,9-17H,1-2H3,(H,35,39)(H,36,40)
InChIKeyVMFUXAFEDBBWDS-UHFFFAOYSA-N
MW542.52 g/mol
LogP5.46
Rot. Bonds4

About 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 24826714) has the molecular formula C29H21F3N6O2 and a molecular weight of 542.52 g/mol. Its IUPAC name is 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID24826714
Molecular FormulaC29H21F3N6O2
Molecular Weight542.52 g/mol
Exact Mass542.17
IUPAC Name3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCC(=O)Nc1cccn2c(C#Cc3cc(C(=O)Nc4cc(-n5ccnc5)cc(C(F)(F)F)c4)ccc3C)cnc12
InChIInChI=1S/C29H21F3N6O2/c1-18-5-6-21(12-20(18)7-8-24-16-34-27-26(35-19(2)39)4-3-10-38(24)27)28(40)36-23-13-22(29(30,31)32)14-25(15-23)37-11-9-33-17-37/h3-6,9-17H,1-2H3,(H,35,39)(H,36,40)
InChIKeyVMFUXAFEDBBWDS-UHFFFAOYSA-N
XLogP5.46
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Benzamide, 3-(2-imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-N-(4-(1-piperazinylmethyl)-3-(trifluoromethyl)phenyl)-
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Ddr-trk-1
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ABT-491 free base
CID 154087
3-(2-(3H-imidazo[4,5-b]pyridin-6-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11625929

Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 24826714) is 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CC(=O)Nc1cccn2c(C#Cc3cc(C(=O)Nc4cc(-n5ccnc5)cc(C(F)(F)F)c4)ccc3C)cnc12.
What is the InChIKey of 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is VMFUXAFEDBBWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O2/c1-18-5-6-21(12-20(18)7-8-24-16-34-27-26(35-19(2)39)4-3-10-38(24)27)28(40)36-23-13-22(29(30,31)32)14-25(15-23)37-11-9-33-17-37/h3-6,9-17H,1-2H3,(H,35,39)(H,36,40).
What are the key properties of 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 542.52 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 24826714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).