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

C21H20F3N3O2 — CID 148581177

IUPAC2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-methylpyridine
SMILESCOc1cc(OCc2ncc(C)cc2F)ccc1-c1cnc(C2CC(F)(F)C2)[nH]1
InChIInChI=1S/C21H20F3N3O2/c1-12-5-16(22)18(25-9-12)11-29-14-3-4-15(19(6-14)28-2)17-10-26-20(27-17)13-7-21(23,24)8-13/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,26,27)
InChIKeyMYTSEIRCKYUSSI-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.02
Rot. Bonds6

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

2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-methylpyridine (PubChem CID 148581177) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-methylpyridine.

Molecular Properties

Compound Name2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-methylpyridine
PubChem CID148581177
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-methylpyridine
SMILESCOc1cc(OCc2ncc(C)cc2F)ccc1-c1cnc(C2CC(F)(F)C2)[nH]1
InChIInChI=1S/C21H20F3N3O2/c1-12-5-16(22)18(25-9-12)11-29-14-3-4-15(19(6-14)28-2)17-10-26-20(27-17)13-7-21(23,24)8-13/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,26,27)
InChIKeyMYTSEIRCKYUSSI-UHFFFAOYSA-N
XLogP5.02
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-(trifluoromethyl)pyridine
CID 129304136
5-[[4-[2-(4,4-difluorocyclohexyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-methylpyridine
CID 147762774
2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine
CID 129304080
3-fluoro-2-[[4-[2-(6-fluoro-2,3-dihydropyridin-3-yl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine
CID 129304579
2-[[4-[5-chloro-2-(6-chloro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-methylpyridine
CID 158864061
5-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-methoxyphenyl]-2-(3-methylphenyl)-1H-imidazole
CID 58510067
2-[[4-[2-(6-fluoro-3-pyridinyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-5-methylpyrazine
CID 129304112
2-[[3-methoxy-4-[2-(4-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine
CID 70667493
5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-2-(4-methoxyphenyl)-1H-imidazole
CID 58510120
2-chloro-5-[5-[2-methoxy-4-[(5-methyl-2-pyridinyl)methoxy]phenyl]-1H-imidazol-2-yl]pyridine
CID 148816852
5-[2-[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2,3-dimethylphenyl]ethyl]-2-(trifluoromethyl)pyridine
CID 167148976
3-[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]cyclobutan-1-amine
CID 116877941

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-methylpyridine?
The IUPAC name of 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-methylpyridine (CID 148581177) is 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-methylpyridine.
What is the SMILES notation for 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-methylpyridine?
The canonical SMILES for 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-methylpyridine is COc1cc(OCc2ncc(C)cc2F)ccc1-c1cnc(C2CC(F)(F)C2)[nH]1.
What is the InChIKey of 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-methylpyridine?
The InChIKey is MYTSEIRCKYUSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-12-5-16(22)18(25-9-12)11-29-14-3-4-15(19(6-14)28-2)17-10-26-20(27-17)13-7-21(23,24)8-13/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,26,27).
What are the key properties of 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-methylpyridine?
2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-methylpyridine has a molecular weight of 403.40 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-methylpyridine is sourced from PubChem (CID 148581177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).