3-(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-[2-(difluoromethoxy)-6-fluorophenyl]propanoic acid

C20H15BrF4N2O5 — CID 118138866

IUPAC3-(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-[2-(difluoromethoxy)-6-fluorophenyl]propanoic acid
SMILESCCOC(=O)c1nc2cc(F)c(Br)cn2c1C(CC(=O)O)c1c(F)cccc1OC(F)F
InChIInChI=1S/C20H15BrF4N2O5/c1-2-31-19(30)17-18(27-8-10(21)12(23)7-14(27)26-17)9(6-15(28)29)16-11(22)4-3-5-13(16)32-20(24)25/h3-5,7-9,20H,2,6H2,1H3,(H,28,29)
InChIKeyYKGGOSISDPWHTR-UHFFFAOYSA-N
MW519.25 g/mol
LogP4.76
Rot. Bonds8

About 3-(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-[2-(difluoromethoxy)-6-fluorophenyl]propanoic acid

3-(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-[2-(difluoromethoxy)-6-fluorophenyl]propanoic acid (PubChem CID 118138866) has the molecular formula C20H15BrF4N2O5 and a molecular weight of 519.25 g/mol. Its IUPAC name is 3-(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-[2-(difluoromethoxy)-6-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-[2-(difluoromethoxy)-6-fluorophenyl]propanoic acid
PubChem CID118138866
Molecular FormulaC20H15BrF4N2O5
Molecular Weight519.25 g/mol
Exact Mass518.01
IUPAC Name3-(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-[2-(difluoromethoxy)-6-fluorophenyl]propanoic acid
SMILESCCOC(=O)c1nc2cc(F)c(Br)cn2c1C(CC(=O)O)c1c(F)cccc1OC(F)F
InChIInChI=1S/C20H15BrF4N2O5/c1-2-31-19(30)17-18(27-8-10(21)12(23)7-14(27)26-17)9(6-15(28)29)16-11(22)4-3-5-13(16)32-20(24)25/h3-5,7-9,20H,2,6H2,1H3,(H,28,29)
InChIKeyYKGGOSISDPWHTR-UHFFFAOYSA-N
XLogP4.76
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.25
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-[2-(difluoromethoxy)-6-fluorophenyl]propanoic acid?
The IUPAC name of 3-(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-[2-(difluoromethoxy)-6-fluorophenyl]propanoic acid (CID 118138866) is 3-(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-[2-(difluoromethoxy)-6-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-[2-(difluoromethoxy)-6-fluorophenyl]propanoic acid?
The canonical SMILES for 3-(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-[2-(difluoromethoxy)-6-fluorophenyl]propanoic acid is CCOC(=O)c1nc2cc(F)c(Br)cn2c1C(CC(=O)O)c1c(F)cccc1OC(F)F.
What is the InChIKey of 3-(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-[2-(difluoromethoxy)-6-fluorophenyl]propanoic acid?
The InChIKey is YKGGOSISDPWHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF4N2O5/c1-2-31-19(30)17-18(27-8-10(21)12(23)7-14(27)26-17)9(6-15(28)29)16-11(22)4-3-5-13(16)32-20(24)25/h3-5,7-9,20H,2,6H2,1H3,(H,28,29).
What are the key properties of 3-(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-[2-(difluoromethoxy)-6-fluorophenyl]propanoic acid?
3-(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-[2-(difluoromethoxy)-6-fluorophenyl]propanoic acid has a molecular weight of 519.25 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-ethoxycarbonyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-[2-(difluoromethoxy)-6-fluorophenyl]propanoic acid is sourced from PubChem (CID 118138866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).