3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-(trifluoromethyl)benzoic acid

C26H24F3N3O3 — CID 67793099

IUPAC3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-(trifluoromethyl)benzoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(OCc2cccc(C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C26H24F3N3O3/c1-4-21-31-23-15(2)12-16(3)30-24(23)32(21)13-17-8-10-19(11-9-17)35-14-18-6-5-7-20(25(33)34)22(18)26(27,28)29/h5-12H,4,13-14H2,1-3H3,(H,33,34)
InChIKeyYREIEBCYXNAODB-UHFFFAOYSA-N
MW483.49 g/mol
LogP5.95
Rot. Bonds7

About 3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-(trifluoromethyl)benzoic acid

3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 67793099) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-(trifluoromethyl)benzoic acid
PubChem CID67793099
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-(trifluoromethyl)benzoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(OCc2cccc(C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C26H24F3N3O3/c1-4-21-31-23-15(2)12-16(3)30-24(23)32(21)13-17-8-10-19(11-9-17)35-14-18-6-5-7-20(25(33)34)22(18)26(27,28)29/h5-12H,4,13-14H2,1-3H3,(H,33,34)
InChIKeyYREIEBCYXNAODB-UHFFFAOYSA-N
XLogP5.95
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-(trifluoromethyl)benzoic acid (CID 67793099) is 3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-(trifluoromethyl)benzoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OCc2cccc(C(=O)O)c2C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is YREIEBCYXNAODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-4-21-31-23-15(2)12-16(3)30-24(23)32(21)13-17-8-10-19(11-9-17)35-14-18-6-5-7-20(25(33)34)22(18)26(27,28)29/h5-12H,4,13-14H2,1-3H3,(H,33,34).
What are the key properties of 3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-(trifluoromethyl)benzoic acid?
3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 483.49 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 67793099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).