4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

C31H25N5O3 — CID 126689208

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(C)(c3ccccn3)c3ccccn3)c2c1
InChIInChI=1S/C31H25N5O3/c1-19-28(20(2)39-35-19)23-16-25-29(34-17-23)24(21-10-12-22(13-11-21)30(37)38)18-36(25)31(3,26-8-4-6-14-32-26)27-9-5-7-15-33-27/h4-18H,1-3H3,(H,37,38)
InChIKeyLLUTURRCWNCHPC-UHFFFAOYSA-N
MW515.57 g/mol
LogP6.28
Rot. Bonds6

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 126689208) has the molecular formula C31H25N5O3 and a molecular weight of 515.57 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
PubChem CID126689208
Molecular FormulaC31H25N5O3
Molecular Weight515.57 g/mol
Exact Mass515.20
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(C)(c3ccccn3)c3ccccn3)c2c1
InChIInChI=1S/C31H25N5O3/c1-19-28(20(2)39-35-19)23-16-25-29(34-17-23)24(21-10-12-22(13-11-21)30(37)38)18-36(25)31(3,26-8-4-6-14-32-26)27-9-5-7-15-33-27/h4-18H,1-3H3,(H,37,38)
InChIKeyLLUTURRCWNCHPC-UHFFFAOYSA-N
XLogP6.28
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 126689208) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(C)(c3ccccn3)c3ccccn3)c2c1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The InChIKey is LLUTURRCWNCHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O3/c1-19-28(20(2)39-35-19)23-16-25-29(34-17-23)24(21-10-12-22(13-11-21)30(37)38)18-36(25)31(3,26-8-4-6-14-32-26)27-9-5-7-15-33-27/h4-18H,1-3H3,(H,37,38).
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 515.57 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 126689208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).