4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid

C26H24F3N3O5 — CID 155195166

IUPAC4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
SMILESCCc1onc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(F)(F)F)cn2C1CCOCC1
InChIInChI=1S/C26H24F3N3O5/c1-3-21-23(14(2)31-37-21)16-10-19-20(13-32(24(19)30-12-16)17-6-8-35-9-7-17)18-5-4-15(25(33)34)11-22(18)36-26(27,28)29/h4-5,10-13,17H,3,6-9H2,1-2H3,(H,33,34)
InChIKeyZWLXKZUIALQVGM-UHFFFAOYSA-N
MW515.49 g/mol
LogP6.18
Rot. Bonds6

About 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid

4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid (PubChem CID 155195166) has the molecular formula C26H24F3N3O5 and a molecular weight of 515.49 g/mol. Its IUPAC name is 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
PubChem CID155195166
Molecular FormulaC26H24F3N3O5
Molecular Weight515.49 g/mol
Exact Mass515.17
IUPAC Name4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
SMILESCCc1onc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(F)(F)F)cn2C1CCOCC1
InChIInChI=1S/C26H24F3N3O5/c1-3-21-23(14(2)31-37-21)16-10-19-20(13-32(24(19)30-12-16)17-6-8-35-9-7-17)18-5-4-15(25(33)34)11-22(18)36-26(27,28)29/h4-5,10-13,17H,3,6-9H2,1-2H3,(H,33,34)
InChIKeyZWLXKZUIALQVGM-UHFFFAOYSA-N
XLogP6.18
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid (CID 155195166) is 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid is CCc1onc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(F)(F)F)cn2C1CCOCC1.
What is the InChIKey of 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid?
The InChIKey is ZWLXKZUIALQVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O5/c1-3-21-23(14(2)31-37-21)16-10-19-20(13-32(24(19)30-12-16)17-6-8-35-9-7-17)18-5-4-15(25(33)34)11-22(18)36-26(27,28)29/h4-5,10-13,17H,3,6-9H2,1-2H3,(H,33,34).
What are the key properties of 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid?
4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid has a molecular weight of 515.49 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 155195166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).