2-[4-[5-[8-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid

C21H14F3N5O3 — CID 91135136

IUPAC2-[4-[5-[8-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid
SMILESCc1cc(C(F)(F)F)cn2cc(-c3nc(-c4cccc5c4ccn5CC(=O)O)no3)nc12
InChIInChI=1S/C21H14F3N5O3/c1-11-7-12(21(22,23)24)8-29-9-15(25-19(11)29)20-26-18(27-32-20)14-3-2-4-16-13(14)5-6-28(16)10-17(30)31/h2-9H,10H2,1H3,(H,30,31)
InChIKeyKBSYLZVMCQOLPJ-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.42
Rot. Bonds4

About 2-[4-[5-[8-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid

2-[4-[5-[8-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid (PubChem CID 91135136) has the molecular formula C21H14F3N5O3 and a molecular weight of 441.37 g/mol. Its IUPAC name is 2-[4-[5-[8-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[8-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid
PubChem CID91135136
Molecular FormulaC21H14F3N5O3
Molecular Weight441.37 g/mol
Exact Mass441.10
IUPAC Name2-[4-[5-[8-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid
SMILESCc1cc(C(F)(F)F)cn2cc(-c3nc(-c4cccc5c4ccn5CC(=O)O)no3)nc12
InChIInChI=1S/C21H14F3N5O3/c1-11-7-12(21(22,23)24)8-29-9-15(25-19(11)29)20-26-18(27-32-20)14-3-2-4-16-13(14)5-6-28(16)10-17(30)31/h2-9H,10H2,1H3,(H,30,31)
InChIKeyKBSYLZVMCQOLPJ-UHFFFAOYSA-N
XLogP4.42
TPSA98.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[8-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[8-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid (CID 91135136) is 2-[4-[5-[8-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[8-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[8-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid is Cc1cc(C(F)(F)F)cn2cc(-c3nc(-c4cccc5c4ccn5CC(=O)O)no3)nc12.
What is the InChIKey of 2-[4-[5-[8-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid?
The InChIKey is KBSYLZVMCQOLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O3/c1-11-7-12(21(22,23)24)8-29-9-15(25-19(11)29)20-26-18(27-32-20)14-3-2-4-16-13(14)5-6-28(16)10-17(30)31/h2-9H,10H2,1H3,(H,30,31).
What are the key properties of 2-[4-[5-[8-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid?
2-[4-[5-[8-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid has a molecular weight of 441.37 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[8-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 91135136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).