3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C27H18F3N5O — CID 24826632

IUPAC3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIInChI=1S/C27H18F3N5O/c1-18-5-6-20(12-19(18)7-8-23-16-32-25-4-2-3-10-35(23)25)26(36)33-22-13-21(27(28,29)30)14-24(15-22)34-11-9-31-17-34/h2-6,9-17H,1H3,(H,33,36)
InChIKeySUHXJJURNJBVSU-UHFFFAOYSA-N
MW485.47 g/mol
LogP5.50
Rot. Bonds3

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

3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 24826632) has the molecular formula C27H18F3N5O and a molecular weight of 485.47 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID24826632
Molecular FormulaC27H18F3N5O
Molecular Weight485.47 g/mol
Exact Mass485.15
IUPAC Name3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIInChI=1S/C27H18F3N5O/c1-18-5-6-20(12-19(18)7-8-23-16-32-25-4-2-3-10-35(23)25)26(36)33-22-13-21(27(28,29)30)14-24(15-22)34-11-9-31-17-34/h2-6,9-17H,1H3,(H,33,36)
InChIKeySUHXJJURNJBVSU-UHFFFAOYSA-N
XLogP5.50
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 24826632) is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.
What is the InChIKey of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is SUHXJJURNJBVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N5O/c1-18-5-6-20(12-19(18)7-8-23-16-32-25-4-2-3-10-35(23)25)26(36)33-22-13-21(27(28,29)30)14-24(15-22)34-11-9-31-17-34/h2-6,9-17H,1H3,(H,33,36).
What are the key properties of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 485.47 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 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)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 24826632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).