diethyl 2-[(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-[2-(trifluoromethoxy)phenyl]methyl]propanedioate

C25H23BrF4N2O7 — CID 140760015

IUPACdiethyl 2-[(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-[2-(trifluoromethoxy)phenyl]methyl]propanedioate
SMILESCCOC(=O)c1nc2cc(F)c(Br)cn2c1C(c1ccccc1OC(F)(F)F)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H23BrF4N2O7/c1-4-36-22(33)19(23(34)37-5-2)18(13-9-7-8-10-16(13)39-25(28,29)30)21-20(24(35)38-6-3)31-17-11-15(27)14(26)12-32(17)21/h7-12,18-19H,4-6H2,1-3H3
InChIKeyLPFWOYSTIFTASD-UHFFFAOYSA-N
MW619.36 g/mol
LogP5.19
Rot. Bonds10

About diethyl 2-[(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-[2-(trifluoromethoxy)phenyl]methyl]propanedioate

diethyl 2-[(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-[2-(trifluoromethoxy)phenyl]methyl]propanedioate (PubChem CID 140760015) has the molecular formula C25H23BrF4N2O7 and a molecular weight of 619.36 g/mol. Its IUPAC name is diethyl 2-[(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-[2-(trifluoromethoxy)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-[2-(trifluoromethoxy)phenyl]methyl]propanedioate
PubChem CID140760015
Molecular FormulaC25H23BrF4N2O7
Molecular Weight619.36 g/mol
Exact Mass618.06
IUPAC Namediethyl 2-[(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-[2-(trifluoromethoxy)phenyl]methyl]propanedioate
SMILESCCOC(=O)c1nc2cc(F)c(Br)cn2c1C(c1ccccc1OC(F)(F)F)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H23BrF4N2O7/c1-4-36-22(33)19(23(34)37-5-2)18(13-9-7-8-10-16(13)39-25(28,29)30)21-20(24(35)38-6-3)31-17-11-15(27)14(26)12-32(17)21/h7-12,18-19H,4-6H2,1-3H3
InChIKeyLPFWOYSTIFTASD-UHFFFAOYSA-N
XLogP5.19
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.36
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-[2-(difluoromethoxy)-6-fluorophenyl]propanoic acid
CID 118138866
ethyl 2-[2-(trifluoromethoxy)phenyl]pentanoate
CID 83043039
ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243069
ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
CID 175260189
ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate
CID 79366819
(6-bromo-7-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-[2-(difluoromethoxy)phenyl]methanone
CID 118235631
ethyl 11-bromo-3-[2-(difluoromethoxy)-5-fluorophenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate
CID 118138942
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
ethyl 5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134677568
ethyl 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680363
ethyl 6-(fluoromethyl)-3-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134681708
ethyl 4-(trifluoromethoxy)-1H-indazole-3-carboxylate
CID 133062991

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-[2-(trifluoromethoxy)phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-[2-(trifluoromethoxy)phenyl]methyl]propanedioate (CID 140760015) is diethyl 2-[(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-[2-(trifluoromethoxy)phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-[2-(trifluoromethoxy)phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-[2-(trifluoromethoxy)phenyl]methyl]propanedioate is CCOC(=O)c1nc2cc(F)c(Br)cn2c1C(c1ccccc1OC(F)(F)F)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-[2-(trifluoromethoxy)phenyl]methyl]propanedioate?
The InChIKey is LPFWOYSTIFTASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrF4N2O7/c1-4-36-22(33)19(23(34)37-5-2)18(13-9-7-8-10-16(13)39-25(28,29)30)21-20(24(35)38-6-3)31-17-11-15(27)14(26)12-32(17)21/h7-12,18-19H,4-6H2,1-3H3.
What are the key properties of diethyl 2-[(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-[2-(trifluoromethoxy)phenyl]methyl]propanedioate?
diethyl 2-[(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-[2-(trifluoromethoxy)phenyl]methyl]propanedioate has a molecular weight of 619.36 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-[2-(trifluoromethoxy)phenyl]methyl]propanedioate is sourced from PubChem (CID 140760015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).