3-[(2,4-difluorophenoxy)methyl]-1-ethyl-N-hydroxypyrrolo[2,3-b]pyridine-6-carboxamide

C17H15F2N3O3 — CID 86623140

IUPAC3-[(2,4-difluorophenoxy)methyl]-1-ethyl-N-hydroxypyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCCn1cc(COc2ccc(F)cc2F)c2ccc(C(=O)NO)nc21
InChIInChI=1S/C17H15F2N3O3/c1-2-22-8-10(9-25-15-6-3-11(18)7-13(15)19)12-4-5-14(17(23)21-24)20-16(12)22/h3-8,24H,2,9H2,1H3,(H,21,23)
InChIKeyROFDNJKDLVWCLN-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.03
Rot. Bonds5

About 3-[(2,4-difluorophenoxy)methyl]-1-ethyl-N-hydroxypyrrolo[2,3-b]pyridine-6-carboxamide

3-[(2,4-difluorophenoxy)methyl]-1-ethyl-N-hydroxypyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 86623140) has the molecular formula C17H15F2N3O3 and a molecular weight of 347.32 g/mol. Its IUPAC name is 3-[(2,4-difluorophenoxy)methyl]-1-ethyl-N-hydroxypyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[(2,4-difluorophenoxy)methyl]-1-ethyl-N-hydroxypyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID86623140
Molecular FormulaC17H15F2N3O3
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC Name3-[(2,4-difluorophenoxy)methyl]-1-ethyl-N-hydroxypyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCCn1cc(COc2ccc(F)cc2F)c2ccc(C(=O)NO)nc21
InChIInChI=1S/C17H15F2N3O3/c1-2-22-8-10(9-25-15-6-3-11(18)7-13(15)19)12-4-5-14(17(23)21-24)20-16(12)22/h3-8,24H,2,9H2,1H3,(H,21,23)
InChIKeyROFDNJKDLVWCLN-UHFFFAOYSA-N
XLogP3.03
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenoxy)methyl]-1-ethyl-N-hydroxypyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[(2,4-difluorophenoxy)methyl]-1-ethyl-N-hydroxypyrrolo[2,3-b]pyridine-6-carboxamide (CID 86623140) is 3-[(2,4-difluorophenoxy)methyl]-1-ethyl-N-hydroxypyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[(2,4-difluorophenoxy)methyl]-1-ethyl-N-hydroxypyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[(2,4-difluorophenoxy)methyl]-1-ethyl-N-hydroxypyrrolo[2,3-b]pyridine-6-carboxamide is CCn1cc(COc2ccc(F)cc2F)c2ccc(C(=O)NO)nc21.
What is the InChIKey of 3-[(2,4-difluorophenoxy)methyl]-1-ethyl-N-hydroxypyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is ROFDNJKDLVWCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O3/c1-2-22-8-10(9-25-15-6-3-11(18)7-13(15)19)12-4-5-14(17(23)21-24)20-16(12)22/h3-8,24H,2,9H2,1H3,(H,21,23).
What are the key properties of 3-[(2,4-difluorophenoxy)methyl]-1-ethyl-N-hydroxypyrrolo[2,3-b]pyridine-6-carboxamide?
3-[(2,4-difluorophenoxy)methyl]-1-ethyl-N-hydroxypyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 347.32 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenoxy)methyl]-1-ethyl-N-hydroxypyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 86623140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).