2-[[4-[5-bromo-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-5-methylpyridine

C21H20BrF2N3O — CID 159863449

IUPAC2-[[4-[5-bromo-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-5-methylpyridine
SMILESCc1ccc(COc2ccc(-c3nc(C4CC(F)(F)C4)[nH]c3Br)cc2C)nc1
InChIInChI=1S/C21H20BrF2N3O/c1-12-3-5-16(25-10-12)11-28-17-6-4-14(7-13(17)2)18-19(22)27-20(26-18)15-8-21(23,24)9-15/h3-7,10,15H,8-9,11H2,1-2H3,(H,26,27)
InChIKeyNRKYUYOBTGSGOV-UHFFFAOYSA-N
MW448.31 g/mol
LogP5.94
Rot. Bonds5

About 2-[[4-[5-bromo-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-5-methylpyridine

2-[[4-[5-bromo-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-5-methylpyridine (PubChem CID 159863449) has the molecular formula C21H20BrF2N3O and a molecular weight of 448.31 g/mol. Its IUPAC name is 2-[[4-[5-bromo-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-5-methylpyridine.

Molecular Properties

Compound Name2-[[4-[5-bromo-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-5-methylpyridine
PubChem CID159863449
Molecular FormulaC21H20BrF2N3O
Molecular Weight448.31 g/mol
Exact Mass447.08
IUPAC Name2-[[4-[5-bromo-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-5-methylpyridine
SMILESCc1ccc(COc2ccc(-c3nc(C4CC(F)(F)C4)[nH]c3Br)cc2C)nc1
InChIInChI=1S/C21H20BrF2N3O/c1-12-3-5-16(25-10-12)11-28-17-6-4-14(7-13(17)2)18-19(22)27-20(26-18)15-8-21(23,24)9-15/h3-7,10,15H,8-9,11H2,1-2H3,(H,26,27)
InChIKeyNRKYUYOBTGSGOV-UHFFFAOYSA-N
XLogP5.94
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.31
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[4-[5-chloro-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-2-methylpyridine
CID 161033391
2-[[4-(5-chloro-2-cyclobutyl-1H-imidazol-4-yl)-2-methoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine
CID 129304519
5-bromo-2-[(2-methoxy-4-methylphenoxy)methyl]pyridine
CID 113455729
2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine
CID 129304080
3-[5-bromo-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propanoic acid
CID 84611926
2-[[4-[5-chloro-2-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl]-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine
CID 129304542
4-[5-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]piperidine
CID 95474427
2-[(2,4-dimethylphenoxy)methyl]-6-fluoropyridine;ethane
CID 170747048
7-bromo-2-(3,3-difluorocyclohexyl)-6-[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-4,5-dihydro-3H-azepine
CID 167149012
5-methyl-2-(propan-2-yloxymethyl)pyridine
CID 164949259
N-[[2-[(5-bromo-2-pyridinyl)methoxy]-5-methylphenyl]methyl]ethanamine
CID 104796321
2-bromo-5-(4-ethoxy-3-methylphenyl)-1H-imidazole
CID 116884267

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-bromo-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-5-methylpyridine?
The IUPAC name of 2-[[4-[5-bromo-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-5-methylpyridine (CID 159863449) is 2-[[4-[5-bromo-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-5-methylpyridine.
What is the SMILES notation for 2-[[4-[5-bromo-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-5-methylpyridine?
The canonical SMILES for 2-[[4-[5-bromo-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-5-methylpyridine is Cc1ccc(COc2ccc(-c3nc(C4CC(F)(F)C4)[nH]c3Br)cc2C)nc1.
What is the InChIKey of 2-[[4-[5-bromo-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-5-methylpyridine?
The InChIKey is NRKYUYOBTGSGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF2N3O/c1-12-3-5-16(25-10-12)11-28-17-6-4-14(7-13(17)2)18-19(22)27-20(26-18)15-8-21(23,24)9-15/h3-7,10,15H,8-9,11H2,1-2H3,(H,26,27).
What are the key properties of 2-[[4-[5-bromo-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-5-methylpyridine?
2-[[4-[5-bromo-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-5-methylpyridine has a molecular weight of 448.31 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-bromo-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-5-methylpyridine is sourced from PubChem (CID 159863449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).