methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate

C26H21FN4O3 — CID 118059562

IUPACmethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(Cc3ncccc3F)c3cc(-c4c(C)noc4C)cnc23)cc1
InChIInChI=1S/C26H21FN4O3/c1-15-24(16(2)34-30-15)19-11-23-25(29-12-19)20(17-6-8-18(9-7-17)26(32)33-3)13-31(23)14-22-21(27)5-4-10-28-22/h4-13H,14H2,1-3H3
InChIKeyQYRGUZUQJBWIIW-UHFFFAOYSA-N
MW456.48 g/mol
LogP5.34
Rot. Bonds5

About methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate

methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 118059562) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
PubChem CID118059562
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC Namemethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(Cc3ncccc3F)c3cc(-c4c(C)noc4C)cnc23)cc1
InChIInChI=1S/C26H21FN4O3/c1-15-24(16(2)34-30-15)19-11-23-25(29-12-19)20(17-6-8-18(9-7-17)26(32)33-3)13-31(23)14-22-21(27)5-4-10-28-22/h4-13H,14H2,1-3H3
InChIKeyQYRGUZUQJBWIIW-UHFFFAOYSA-N
XLogP5.34
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The IUPAC name of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 118059562) is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The canonical SMILES for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2cn(Cc3ncccc3F)c3cc(-c4c(C)noc4C)cnc23)cc1.
What is the InChIKey of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The InChIKey is QYRGUZUQJBWIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3/c1-15-24(16(2)34-30-15)19-11-23-25(29-12-19)20(17-6-8-18(9-7-17)26(32)33-3)13-31(23)14-22-21(27)5-4-10-28-22/h4-13H,14H2,1-3H3.
What are the key properties of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate has a molecular weight of 456.48 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 118059562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).