2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide

C26H29FN3O2+ — CID 71566105

IUPAC2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCC[N+]2(C)CCCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C26H28FN3O2/c1-19-17-21(26(31)28-13-16-30(2)14-3-4-15-30)18-25(29-19)20-5-9-23(10-6-20)32-24-11-7-22(27)8-12-24/h5-12,17-18H,3-4,13-16H2,1-2H3/p+1
InChIKeyOXDWPKWWDHUAOO-UHFFFAOYSA-O
MW434.54 g/mol
LogP4.96
Rot. Bonds7

About 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide

2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide (PubChem CID 71566105) has the molecular formula C26H29FN3O2+ and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide
PubChem CID71566105
Molecular FormulaC26H29FN3O2+
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCC[N+]2(C)CCCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C26H28FN3O2/c1-19-17-21(26(31)28-13-16-30(2)14-3-4-15-30)18-25(29-19)20-5-9-23(10-6-20)32-24-11-7-22(27)8-12-24/h5-12,17-18H,3-4,13-16H2,1-2H3/p+1
InChIKeyOXDWPKWWDHUAOO-UHFFFAOYSA-O
XLogP4.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-fluorophenoxy)phenyl]-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrimidine-2-carboxamide iodide
CID 71565568
2-[[2-[4-(4-fluorophenoxy)phenyl]-6-methylpyridine-4-carbonyl]amino]ethyl-trimethylazanium iodide
CID 71566252
6-[4-(4-fluorophenoxy)phenyl]-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2-carboxamide bromide
CID 71566495
methyl 2-[5-[2-[4-(4-fluorophenoxy)phenyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]acetate
CID 66806386
N-[2-(dimethylamino)ethyl]-6-[4-(4-fluorophenoxy)phenyl]-4-methoxypyridine-2-carboxamide
CID 11475352
3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122294494
[4-[[[2-[4-(aminomethyl)phenyl]-6-methylpyridine-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid
CID 69026157
2-[[2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carbonyl]amino]ethyl-trimethylazanium
CID 71565643
[4-[[[2-[4-(4-fluorophenoxy)phenyl]pyridine-4-carbonyl]amino]methyl]phenyl]-trimethylazanium
CID 71566411
N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-2,6-dimethylpyridine-4-carboxamide
CID 74238178
N-[3-(4-fluorophenoxy)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide
CID 110307304
4-fluoro-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 7761255

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide (CID 71566105) is 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide is Cc1cc(C(=O)NCC[N+]2(C)CCCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide?
The InChIKey is OXDWPKWWDHUAOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28FN3O2/c1-19-17-21(26(31)28-13-16-30(2)14-3-4-15-30)18-25(29-19)20-5-9-23(10-6-20)32-24-11-7-22(27)8-12-24/h5-12,17-18H,3-4,13-16H2,1-2H3/p+1.
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide?
2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 71566105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).