6-[[5-bromo-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methylimidazo[1,2-a]pyridine-2-carboxylic acid

C16H11BrF3N3O4 — CID 171552680

IUPAC6-[[5-bromo-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methylimidazo[1,2-a]pyridine-2-carboxylic acid
SMILESCc1c(C(=O)O)nc2ccc(Oc3ncc(Br)cc3OCC(F)(F)F)cn12
InChIInChI=1S/C16H11BrF3N3O4/c1-8-13(15(24)25)22-12-3-2-10(6-23(8)12)27-14-11(4-9(17)5-21-14)26-7-16(18,19)20/h2-6H,7H2,1H3,(H,24,25)
InChIKeyOAKCWEYPXGVYFD-UHFFFAOYSA-N
MW446.18 g/mol
LogP4.23
Rot. Bonds5

About 6-[[5-bromo-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methylimidazo[1,2-a]pyridine-2-carboxylic acid

6-[[5-bromo-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methylimidazo[1,2-a]pyridine-2-carboxylic acid (PubChem CID 171552680) has the molecular formula C16H11BrF3N3O4 and a molecular weight of 446.18 g/mol. Its IUPAC name is 6-[[5-bromo-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methylimidazo[1,2-a]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[5-bromo-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methylimidazo[1,2-a]pyridine-2-carboxylic acid
PubChem CID171552680
Molecular FormulaC16H11BrF3N3O4
Molecular Weight446.18 g/mol
Exact Mass444.99
IUPAC Name6-[[5-bromo-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methylimidazo[1,2-a]pyridine-2-carboxylic acid
SMILESCc1c(C(=O)O)nc2ccc(Oc3ncc(Br)cc3OCC(F)(F)F)cn12
InChIInChI=1S/C16H11BrF3N3O4/c1-8-13(15(24)25)22-12-3-2-10(6-23(8)12)27-14-11(4-9(17)5-21-14)26-7-16(18,19)20/h2-6H,7H2,1H3,(H,24,25)
InChIKeyOAKCWEYPXGVYFD-UHFFFAOYSA-N
XLogP4.23
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.18
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methylimidazo[1,2-a]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[5-bromo-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methylimidazo[1,2-a]pyridine-2-carboxylic acid (CID 171552680) is 6-[[5-bromo-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methylimidazo[1,2-a]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[5-bromo-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methylimidazo[1,2-a]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[5-bromo-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methylimidazo[1,2-a]pyridine-2-carboxylic acid is Cc1c(C(=O)O)nc2ccc(Oc3ncc(Br)cc3OCC(F)(F)F)cn12.
What is the InChIKey of 6-[[5-bromo-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methylimidazo[1,2-a]pyridine-2-carboxylic acid?
The InChIKey is OAKCWEYPXGVYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N3O4/c1-8-13(15(24)25)22-12-3-2-10(6-23(8)12)27-14-11(4-9(17)5-21-14)26-7-16(18,19)20/h2-6H,7H2,1H3,(H,24,25).
What are the key properties of 6-[[5-bromo-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methylimidazo[1,2-a]pyridine-2-carboxylic acid?
6-[[5-bromo-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methylimidazo[1,2-a]pyridine-2-carboxylic acid has a molecular weight of 446.18 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methylimidazo[1,2-a]pyridine-2-carboxylic acid is sourced from PubChem (CID 171552680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).