2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione

C25H14F3N3O2 — CID 118195079

IUPAC2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H14F3N3O2/c26-25(27,28)17-7-5-6-16(14-17)11-12-21-20(29-22-10-3-4-13-30(21)22)15-31-23(32)18-8-1-2-9-19(18)24(31)33/h1-10,13-14H,15H2
InChIKeyOBDMMWFPUGOPPK-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.55
Rot. Bonds2

About 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione

2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 118195079) has the molecular formula C25H14F3N3O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione
PubChem CID118195079
Molecular FormulaC25H14F3N3O2
Molecular Weight445.40 g/mol
Exact Mass445.10
IUPAC Name2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H14F3N3O2/c26-25(27,28)17-7-5-6-16(14-17)11-12-21-20(29-22-10-3-4-13-30(21)22)15-31-23(32)18-8-1-2-9-19(18)24(31)33/h1-10,13-14H,15H2
InChIKeyOBDMMWFPUGOPPK-UHFFFAOYSA-N
XLogP4.55
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate
CID 73052291
methyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate
CID 73051808
3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid
CID 122526199
2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole
CID 118195066
ethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate
CID 73052601
ethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate
CID 140729297
2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridine-3-carbaldehyde
CID 86645252
2-[(4-chloropyrrolo[1,2-a][1,3,5]triazin-2-yl)methyl]isoindole-1,3-dione
CID 87508842
2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
CID 140678681
sodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
CID 73052926
2-(trifluoromethyl)pyrido[2,1-b]quinazolin-11-one
CID 132503374
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 18199925

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione (CID 118195079) is 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is OBDMMWFPUGOPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F3N3O2/c26-25(27,28)17-7-5-6-16(14-17)11-12-21-20(29-22-10-3-4-13-30(21)22)15-31-23(32)18-8-1-2-9-19(18)24(31)33/h1-10,13-14H,15H2.
What are the key properties of 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione?
2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 445.40 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 118195079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).