8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one

C20H27F2N3O3 — CID 139518479

IUPAC8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one
SMILESCOc1ccc2nc(CCCCC(=O)CC(O)(CF)CF)n(C3CCC3)c2n1
InChIInChI=1S/C20H27F2N3O3/c1-28-18-10-9-16-19(24-18)25(14-5-4-6-14)17(23-16)8-3-2-7-15(26)11-20(27,12-21)13-22/h9-10,14,27H,2-8,11-13H2,1H3
InChIKeyYABKDLPNTRBVEF-UHFFFAOYSA-N
MW395.45 g/mol
LogP3.51
Rot. Bonds11

About 8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one

8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one (PubChem CID 139518479) has the molecular formula C20H27F2N3O3 and a molecular weight of 395.45 g/mol. Its IUPAC name is 8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one.

Molecular Properties

Compound Name8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one
PubChem CID139518479
Molecular FormulaC20H27F2N3O3
Molecular Weight395.45 g/mol
Exact Mass395.20
IUPAC Name8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one
SMILESCOc1ccc2nc(CCCCC(=O)CC(O)(CF)CF)n(C3CCC3)c2n1
InChIInChI=1S/C20H27F2N3O3/c1-28-18-10-9-16-19(24-18)25(14-5-4-6-14)17(23-16)8-3-2-7-15(26)11-20(27,12-21)13-22/h9-10,14,27H,2-8,11-13H2,1H3
InChIKeyYABKDLPNTRBVEF-UHFFFAOYSA-N
XLogP3.51
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one with MolForge

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Related Compounds

8-[3-cyclobutyl-6-cyclopropyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one
CID 139518484
3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile
CID 139518476
(2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one
CID 139518317
2-(2-chloroethyl)-3-cycloheptyl-5-methoxyimidazo[4,5-b]pyridine
CID 115322701
3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile
CID 139518177
8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one
CID 139518222
8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one
CID 139518576
8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one
CID 139518194
2-(2-chloroethyl)-5-methoxy-3-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridine
CID 115322724
2-(3-cyclopentyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)sulfanylacetic acid
CID 115322054
1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one
CID 139518094
8-(5-chloro-3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-methyloctan-4-one
CID 139518269

Frequently Asked Questions

What is the IUPAC name of 8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one?
The IUPAC name of 8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one (CID 139518479) is 8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one.
What is the SMILES notation for 8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one?
The canonical SMILES for 8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one is COc1ccc2nc(CCCCC(=O)CC(O)(CF)CF)n(C3CCC3)c2n1.
What is the InChIKey of 8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one?
The InChIKey is YABKDLPNTRBVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N3O3/c1-28-18-10-9-16-19(24-18)25(14-5-4-6-14)17(23-16)8-3-2-7-15(26)11-20(27,12-21)13-22/h9-10,14,27H,2-8,11-13H2,1H3.
What are the key properties of 8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one?
8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one has a molecular weight of 395.45 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one is sourced from PubChem (CID 139518479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).