3-bromoimidazo[1,2-a]pyridine;4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde

C36H30BBrF6N4O4 — CID 160853616

IUPAC3-bromoimidazo[1,2-a]pyridine;4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde
SMILESBrc1cnc2ccccn12.CC1(C)OB(c2ccc(C=O)c(C(F)(F)F)c2)OC1(C)C.O=Cc1ccc(-c2cnc3ccccn23)cc1C(F)(F)F
InChIInChI=1S/C15H9F3N2O.C14H16BF3O3.C7H5BrN2/c16-15(17,18)12-7-10(4-5-11(12)9-21)13-8-19-14-3-1-2-6-20(13)14;1-12(2)13(3,4)21-15(20-12)10-6-5-9(8-19)11(7-10)14(16,17)18;8-6-5-9-7-3-1-2-4-10(6)7/h1-9H;5-8H,1-4H3;1-5H
InChIKeySJOVEKWAUPKHED-UHFFFAOYSA-N
MW787.36 g/mol
LogP8.75
Rot. Bonds4

About 3-bromoimidazo[1,2-a]pyridine;4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde

3-bromoimidazo[1,2-a]pyridine;4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde (PubChem CID 160853616) has the molecular formula C36H30BBrF6N4O4 and a molecular weight of 787.36 g/mol. Its IUPAC name is 3-bromoimidazo[1,2-a]pyridine;4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-bromoimidazo[1,2-a]pyridine;4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde
PubChem CID160853616
Molecular FormulaC36H30BBrF6N4O4
Molecular Weight787.36 g/mol
Exact Mass786.14
IUPAC Name3-bromoimidazo[1,2-a]pyridine;4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde
SMILESBrc1cnc2ccccn12.CC1(C)OB(c2ccc(C=O)c(C(F)(F)F)c2)OC1(C)C.O=Cc1ccc(-c2cnc3ccccn23)cc1C(F)(F)F
InChIInChI=1S/C15H9F3N2O.C14H16BF3O3.C7H5BrN2/c16-15(17,18)12-7-10(4-5-11(12)9-21)13-8-19-14-3-1-2-6-20(13)14;1-12(2)13(3,4)21-15(20-12)10-6-5-9(8-19)11(7-10)14(16,17)18;8-6-5-9-7-3-1-2-4-10(6)7/h1-9H;5-8H,1-4H3;1-5H
InChIKeySJOVEKWAUPKHED-UHFFFAOYSA-N
XLogP8.75
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.36
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[4-[2-(2-Amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-(difluoromethyl)benzaldehyde
CID 169175449
3(2-(4-Formyl-phenyl)-pyridin-4-yl)-2-(3,4-difluoro-phenyl)-imidazo[1,2-a]pyridine
CID 17968054
2,2,2-Trifluoro-1-[4-[6-(3-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone
CID 68386766
(4-Methylpiperazin-1-yl)-[3-methyl-4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]methanone
CID 130331343
3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde
CID 147041198
2-[(3R,5S)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone
CID 147743757
2-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-7-yl-1H-isoindol-5-yl)ethanone
CID 147743758
1-[4-Fluoro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 147973945
1-[3-(2-Imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone
CID 148005726
1-[3-(2-Imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
CID 148563746
2-[3-[(3-Bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 149040716
1-[3-(2-Imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone
CID 149052827

Frequently Asked Questions

What is the IUPAC name of 3-bromoimidazo[1,2-a]pyridine;4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-bromoimidazo[1,2-a]pyridine;4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde (CID 160853616) is 3-bromoimidazo[1,2-a]pyridine;4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-bromoimidazo[1,2-a]pyridine;4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-bromoimidazo[1,2-a]pyridine;4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde is Brc1cnc2ccccn12.CC1(C)OB(c2ccc(C=O)c(C(F)(F)F)c2)OC1(C)C.O=Cc1ccc(-c2cnc3ccccn23)cc1C(F)(F)F.
What is the InChIKey of 3-bromoimidazo[1,2-a]pyridine;4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde?
The InChIKey is SJOVEKWAUPKHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O.C14H16BF3O3.C7H5BrN2/c16-15(17,18)12-7-10(4-5-11(12)9-21)13-8-19-14-3-1-2-6-20(13)14;1-12(2)13(3,4)21-15(20-12)10-6-5-9(8-19)11(7-10)14(16,17)18;8-6-5-9-7-3-1-2-4-10(6)7/h1-9H;5-8H,1-4H3;1-5H.
What are the key properties of 3-bromoimidazo[1,2-a]pyridine;4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde?
3-bromoimidazo[1,2-a]pyridine;4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde has a molecular weight of 787.36 g/mol, XLogP of 8.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoimidazo[1,2-a]pyridine;4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 160853616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).