3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;cyclopenta-1,4-dien-1-ylboronic acid;methyl 6-bromo-3-chloro-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate

C28H18BBrCl2F6N4O7 — CID 158971052

IUPAC3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;cyclopenta-1,4-dien-1-ylboronic acid;methyl 6-bromo-3-chloro-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
SMILESCOC(=O)c1nc2c(C(F)(F)F)cc(Br)cn2c1Cl.O=C(O)c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl.OB(O)C1=CCC=C1
InChIInChI=1S/C13H6ClF3N2O3.C10H5BrClF3N2O2.C5H7BO2/c14-10-9(12(20)21)18-11-8(13(15,16)17)3-7(4-19(10)11)6-1-2-22-5-6;1-19-9(18)6-7(12)17-3-4(11)2-5(8(17)16-6)10(13,14)15;7-6(8)5-3-1-2-4-5/h1-5H,(H,20,21);2-3H,1H3;1,3-4,7-8H,2H2
InChIKeyJNVBBBKXJSMMPH-UHFFFAOYSA-N
MW798.08 g/mol
LogP7.41
Rot. Bonds4

About 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;cyclopenta-1,4-dien-1-ylboronic acid;methyl 6-bromo-3-chloro-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate

3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;cyclopenta-1,4-dien-1-ylboronic acid;methyl 6-bromo-3-chloro-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 158971052) has the molecular formula C28H18BBrCl2F6N4O7 and a molecular weight of 798.08 g/mol. Its IUPAC name is 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;cyclopenta-1,4-dien-1-ylboronic acid;methyl 6-bromo-3-chloro-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Name3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;cyclopenta-1,4-dien-1-ylboronic acid;methyl 6-bromo-3-chloro-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
PubChem CID158971052
Molecular FormulaC28H18BBrCl2F6N4O7
Molecular Weight798.08 g/mol
Exact Mass795.97
IUPAC Name3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;cyclopenta-1,4-dien-1-ylboronic acid;methyl 6-bromo-3-chloro-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
SMILESCOC(=O)c1nc2c(C(F)(F)F)cc(Br)cn2c1Cl.O=C(O)c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl.OB(O)C1=CCC=C1
InChIInChI=1S/C13H6ClF3N2O3.C10H5BrClF3N2O2.C5H7BO2/c14-10-9(12(20)21)18-11-8(13(15,16)17)3-7(4-19(10)11)6-1-2-22-5-6;1-19-9(18)6-7(12)17-3-4(11)2-5(8(17)16-6)10(13,14)15;7-6(8)5-3-1-2-4-5/h1-5H,(H,20,21);2-3H,1H3;1,3-4,7-8H,2H2
InChIKeyJNVBBBKXJSMMPH-UHFFFAOYSA-N
XLogP7.41
TPSA151.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.08
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;cyclopenta-1,4-dien-1-ylboronic acid;methyl 6-bromo-3-chloro-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate with MolForge

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Related Compounds

3-(1-{[3-Chloro-6-(3-furanyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbonyl}-4-piperidinyl)-1,3-oxazolidine-2,4-dione
CID 46870533
3-(1-{[3-Chloro-6-(3-furanyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbonyl}-4-piperidinyl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 46870628
3-[1-[3-Chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 46870987
1-[1-[3-Chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one
CID 46870989
[3-Chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 57774909
3-(1-{[3-Chloro-6-(3-furanyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbonyl}-4-piperidinyl)-4,4-dimethyl-1,3-oxazolidin-2-one
CID 46870531
4-[3-Chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-methylpiperazin-2-one
CID 51357005
[3-Chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 59443952
[3-Chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[4-(3-fluoropyridin-2-yl)-4-hydroxypiperidin-1-yl]methanone
CID 46864716
(3-Chloro-6-furan-3-yl-8-trifluoromethyl-imidazo[1,2-a]pyridin-2-yl)-(3-hydroxy-3',6'-dihydro-2'H-[2,4']bipyridinyl-1'-yl)-methanone
CID 46864912
[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[4-(5-fluoropyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 46864948
3-(1-{[3-Bromo-6-(3-furanyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbonyl}-4-piperidinyl)-1,3-oxazolidin-2-one
CID 46870268

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;cyclopenta-1,4-dien-1-ylboronic acid;methyl 6-bromo-3-chloro-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;cyclopenta-1,4-dien-1-ylboronic acid;methyl 6-bromo-3-chloro-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate (CID 158971052) is 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;cyclopenta-1,4-dien-1-ylboronic acid;methyl 6-bromo-3-chloro-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;cyclopenta-1,4-dien-1-ylboronic acid;methyl 6-bromo-3-chloro-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;cyclopenta-1,4-dien-1-ylboronic acid;methyl 6-bromo-3-chloro-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate is COC(=O)c1nc2c(C(F)(F)F)cc(Br)cn2c1Cl.O=C(O)c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl.OB(O)C1=CCC=C1.
What is the InChIKey of 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;cyclopenta-1,4-dien-1-ylboronic acid;methyl 6-bromo-3-chloro-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is JNVBBBKXJSMMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N2O3.C10H5BrClF3N2O2.C5H7BO2/c14-10-9(12(20)21)18-11-8(13(15,16)17)3-7(4-19(10)11)6-1-2-22-5-6;1-19-9(18)6-7(12)17-3-4(11)2-5(8(17)16-6)10(13,14)15;7-6(8)5-3-1-2-4-5/h1-5H,(H,20,21);2-3H,1H3;1,3-4,7-8H,2H2.
What are the key properties of 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;cyclopenta-1,4-dien-1-ylboronic acid;methyl 6-bromo-3-chloro-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;cyclopenta-1,4-dien-1-ylboronic acid;methyl 6-bromo-3-chloro-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 798.08 g/mol, XLogP of 7.41, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;cyclopenta-1,4-dien-1-ylboronic acid;methyl 6-bromo-3-chloro-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 158971052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).