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

C26H20FN3O3 — CID 118059307

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(Cc3ccccc3F)c2c1
InChIInChI=1S/C26H20FN3O3/c1-15-24(16(2)33-29-15)20-11-23-25(28-12-20)21(17-7-9-18(10-8-17)26(31)32)14-30(23)13-19-5-3-4-6-22(19)27/h3-12,14H,13H2,1-2H3,(H,31,32)
InChIKeyFSHQGHDZDPULAU-UHFFFAOYSA-N
MW441.46 g/mol
LogP5.86
Rot. Bonds5

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

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 118059307) has the molecular formula C26H20FN3O3 and a molecular weight of 441.46 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
PubChem CID118059307
Molecular FormulaC26H20FN3O3
Molecular Weight441.46 g/mol
Exact Mass441.15
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(Cc3ccccc3F)c2c1
InChIInChI=1S/C26H20FN3O3/c1-15-24(16(2)33-29-15)20-11-23-25(28-12-20)21(17-7-9-18(10-8-17)26(31)32)14-30(23)13-19-5-3-4-6-22(19)27/h3-12,14H,13H2,1-2H3,(H,31,32)
InChIKeyFSHQGHDZDPULAU-UHFFFAOYSA-N
XLogP5.86
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 118059307) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]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-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(Cc3ccccc3F)c2c1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The InChIKey is FSHQGHDZDPULAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O3/c1-15-24(16(2)33-29-15)20-11-23-25(28-12-20)21(17-7-9-18(10-8-17)26(31)32)14-30(23)13-19-5-3-4-6-22(19)27/h3-12,14H,13H2,1-2H3,(H,31,32).
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 441.46 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 118059307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).