N-[(5-bromo-2-fluorophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-N-ethylpyridine-3-carboxamide

C21H25BrFN3O2 — CID 112820622

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-N-ethylpyridine-3-carboxamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)c1ccc(N2CC(C)OC(C)C2)nc1
InChIInChI=1S/C21H25BrFN3O2/c1-4-25(13-17-9-18(22)6-7-19(17)23)21(27)16-5-8-20(24-10-16)26-11-14(2)28-15(3)12-26/h5-10,14-15H,4,11-13H2,1-3H3
InChIKeyXEZKTHVYWUHFLT-UHFFFAOYSA-N
MW450.35 g/mol
LogP4.26
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-N-ethylpyridine-3-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-N-ethylpyridine-3-carboxamide (PubChem CID 112820622) has the molecular formula C21H25BrFN3O2 and a molecular weight of 450.35 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-N-ethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-N-ethylpyridine-3-carboxamide
PubChem CID112820622
Molecular FormulaC21H25BrFN3O2
Molecular Weight450.35 g/mol
Exact Mass449.11
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-N-ethylpyridine-3-carboxamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)c1ccc(N2CC(C)OC(C)C2)nc1
InChIInChI=1S/C21H25BrFN3O2/c1-4-25(13-17-9-18(22)6-7-19(17)23)21(27)16-5-8-20(24-10-16)26-11-14(2)28-15(3)12-26/h5-10,14-15H,4,11-13H2,1-3H3
InChIKeyXEZKTHVYWUHFLT-UHFFFAOYSA-N
XLogP4.26
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-N-ethylpyridine-3-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-N-ethylpyridine-3-carboxamide (CID 112820622) is N-[(5-bromo-2-fluorophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-N-ethylpyridine-3-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-N-ethylpyridine-3-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-N-ethylpyridine-3-carboxamide is CCN(Cc1cc(Br)ccc1F)C(=O)c1ccc(N2CC(C)OC(C)C2)nc1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-N-ethylpyridine-3-carboxamide?
The InChIKey is XEZKTHVYWUHFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFN3O2/c1-4-25(13-17-9-18(22)6-7-19(17)23)21(27)16-5-8-20(24-10-16)26-11-14(2)28-15(3)12-26/h5-10,14-15H,4,11-13H2,1-3H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-N-ethylpyridine-3-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-N-ethylpyridine-3-carboxamide has a molecular weight of 450.35 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 112820622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).