5-[(3-bromo-5-fluorophenoxy)methyl]-N-(2,2-dimethoxyethyl)pyridine-2-carboxamide

C17H18BrFN2O4 — CID 71499388

IUPAC5-[(3-bromo-5-fluorophenoxy)methyl]-N-(2,2-dimethoxyethyl)pyridine-2-carboxamide
SMILESCOC(CNC(=O)c1ccc(COc2cc(F)cc(Br)c2)cn1)OC
InChIInChI=1S/C17H18BrFN2O4/c1-23-16(24-2)9-21-17(22)15-4-3-11(8-20-15)10-25-14-6-12(18)5-13(19)7-14/h3-8,16H,9-10H2,1-2H3,(H,21,22)
InChIKeyNPCBGOHBJNXUSZ-UHFFFAOYSA-N
MW413.24 g/mol
LogP2.91
Rot. Bonds8

About 5-[(3-bromo-5-fluorophenoxy)methyl]-N-(2,2-dimethoxyethyl)pyridine-2-carboxamide

5-[(3-bromo-5-fluorophenoxy)methyl]-N-(2,2-dimethoxyethyl)pyridine-2-carboxamide (PubChem CID 71499388) has the molecular formula C17H18BrFN2O4 and a molecular weight of 413.24 g/mol. Its IUPAC name is 5-[(3-bromo-5-fluorophenoxy)methyl]-N-(2,2-dimethoxyethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(3-bromo-5-fluorophenoxy)methyl]-N-(2,2-dimethoxyethyl)pyridine-2-carboxamide
PubChem CID71499388
Molecular FormulaC17H18BrFN2O4
Molecular Weight413.24 g/mol
Exact Mass412.04
IUPAC Name5-[(3-bromo-5-fluorophenoxy)methyl]-N-(2,2-dimethoxyethyl)pyridine-2-carboxamide
SMILESCOC(CNC(=O)c1ccc(COc2cc(F)cc(Br)c2)cn1)OC
InChIInChI=1S/C17H18BrFN2O4/c1-23-16(24-2)9-21-17(22)15-4-3-11(8-20-15)10-25-14-6-12(18)5-13(19)7-14/h3-8,16H,9-10H2,1-2H3,(H,21,22)
InChIKeyNPCBGOHBJNXUSZ-UHFFFAOYSA-N
XLogP2.91
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[(3-fluoro-5-methylphenoxy)methyl]-N-(2-methylpropyl)pyridine-2-carboxamide
CID 90250251
N-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide
CID 71499321
5-[(3-fluoro-5-methylphenoxy)methyl]-N-(2-methylbutyl)pyridine-2-carboxamide
CID 90250253
methyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698474
1-bromo-3-[(4-ethylphenyl)methoxy]-5-fluorobenzene
CID 81332352
5-[(3-ethylphenoxy)methyl]-N-(2-methylbutyl)pyridine-2-carboxamide
CID 71499387
N-(2,2-dimethoxyethyl)-3,5-difluorobenzamide
CID 55025954
methyl 2-bromo-3-[(5-fluoropyridine-2-carbonyl)amino]propanoate
CID 103492499
4-bromo-N-(2,2-dimethoxyethyl)-2-fluorobenzamide
CID 61247809
5-bromo-N-(2,2-difluoroethyl)pyridine-2-carboxamide
CID 79080153
2-(3-bromo-5-fluorophenoxy)-1-(4-ethylphenyl)ethanone
CID 81331658
5-bromo-N-(2-bromo-3-methoxypropyl)pyridine-2-carboxamide
CID 114309929

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-fluorophenoxy)methyl]-N-(2,2-dimethoxyethyl)pyridine-2-carboxamide?
The IUPAC name of 5-[(3-bromo-5-fluorophenoxy)methyl]-N-(2,2-dimethoxyethyl)pyridine-2-carboxamide (CID 71499388) is 5-[(3-bromo-5-fluorophenoxy)methyl]-N-(2,2-dimethoxyethyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[(3-bromo-5-fluorophenoxy)methyl]-N-(2,2-dimethoxyethyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[(3-bromo-5-fluorophenoxy)methyl]-N-(2,2-dimethoxyethyl)pyridine-2-carboxamide is COC(CNC(=O)c1ccc(COc2cc(F)cc(Br)c2)cn1)OC.
What is the InChIKey of 5-[(3-bromo-5-fluorophenoxy)methyl]-N-(2,2-dimethoxyethyl)pyridine-2-carboxamide?
The InChIKey is NPCBGOHBJNXUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2O4/c1-23-16(24-2)9-21-17(22)15-4-3-11(8-20-15)10-25-14-6-12(18)5-13(19)7-14/h3-8,16H,9-10H2,1-2H3,(H,21,22).
What are the key properties of 5-[(3-bromo-5-fluorophenoxy)methyl]-N-(2,2-dimethoxyethyl)pyridine-2-carboxamide?
5-[(3-bromo-5-fluorophenoxy)methyl]-N-(2,2-dimethoxyethyl)pyridine-2-carboxamide has a molecular weight of 413.24 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-fluorophenoxy)methyl]-N-(2,2-dimethoxyethyl)pyridine-2-carboxamide is sourced from PubChem (CID 71499388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).