1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone

C24H16F3N3O — CID 148563746

IUPAC1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2ccccn12
InChIInChI=1S/C24H16F3N3O/c1-16-5-6-18(22(31)14-20-13-19(9-10-28-20)24(25,26)27)12-17(16)7-8-21-15-29-23-4-2-3-11-30(21)23/h2-6,9-13,15H,14H2,1H3
InChIKeyMVMSHLIRLIZTRP-UHFFFAOYSA-N
MW419.41 g/mol
LogP4.88
Rot. Bonds3

About 1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone

1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 148563746) has the molecular formula C24H16F3N3O and a molecular weight of 419.41 g/mol. Its IUPAC name is 1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID148563746
Molecular FormulaC24H16F3N3O
Molecular Weight419.41 g/mol
Exact Mass419.12
IUPAC Name1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2ccccn12
InChIInChI=1S/C24H16F3N3O/c1-16-5-6-18(22(31)14-20-13-19(9-10-28-20)24(25,26)27)12-17(16)7-8-21-15-29-23-4-2-3-11-30(21)23/h2-6,9-13,15H,14H2,1H3
InChIKeyMVMSHLIRLIZTRP-UHFFFAOYSA-N
XLogP4.88
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 148563746) is 1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone is Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2ccccn12.
What is the InChIKey of 1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is MVMSHLIRLIZTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O/c1-16-5-6-18(22(31)14-20-13-19(9-10-28-20)24(25,26)27)12-17(16)7-8-21-15-29-23-4-2-3-11-30(21)23/h2-6,9-13,15H,14H2,1H3.
What are the key properties of 1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 419.41 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 148563746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).