3-cyclobutyl-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine;ethane;6-fluoro-5-hydroxy-5-phenylhexan-3-one

C26H33F4N3O2 — CID 153346167

IUPAC3-cyclobutyl-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine;ethane;6-fluoro-5-hydroxy-5-phenylhexan-3-one
SMILESCC.CCC(=O)CC(O)(CF)c1ccccc1.Cc1nc2ccc(C(F)(F)F)nc2n1C1CCC1
InChIInChI=1S/C12H12F3N3.C12H15FO2.C2H6/c1-7-16-9-5-6-10(12(13,14)15)17-11(9)18(7)8-3-2-4-8;1-2-11(14)8-12(15,9-13)10-6-4-3-5-7-10;1-2/h5-6,8H,2-4H2,1H3;3-7,15H,2,8-9H2,1H3;1-2H3
InChIKeyDDFAUHYCIWILIN-UHFFFAOYSA-N
MW495.56 g/mol
LogP6.72
Rot. Bonds6

About 3-cyclobutyl-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine;ethane;6-fluoro-5-hydroxy-5-phenylhexan-3-one

3-cyclobutyl-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine;ethane;6-fluoro-5-hydroxy-5-phenylhexan-3-one (PubChem CID 153346167) has the molecular formula C26H33F4N3O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 3-cyclobutyl-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine;ethane;6-fluoro-5-hydroxy-5-phenylhexan-3-one.

Molecular Properties

Compound Name3-cyclobutyl-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine;ethane;6-fluoro-5-hydroxy-5-phenylhexan-3-one
PubChem CID153346167
Molecular FormulaC26H33F4N3O2
Molecular Weight495.56 g/mol
Exact Mass495.25
IUPAC Name3-cyclobutyl-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine;ethane;6-fluoro-5-hydroxy-5-phenylhexan-3-one
SMILESCC.CCC(=O)CC(O)(CF)c1ccccc1.Cc1nc2ccc(C(F)(F)F)nc2n1C1CCC1
InChIInChI=1S/C12H12F3N3.C12H15FO2.C2H6/c1-7-16-9-5-6-10(12(13,14)15)17-11(9)18(7)8-3-2-4-8;1-2-11(14)8-12(15,9-13)10-6-4-3-5-7-10;1-2/h5-6,8H,2-4H2,1H3;3-7,15H,2,8-9H2,1H3;1-2H3
InChIKeyDDFAUHYCIWILIN-UHFFFAOYSA-N
XLogP6.72
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine;ethane;6-fluoro-5-hydroxy-5-phenylhexan-3-one?
The IUPAC name of 3-cyclobutyl-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine;ethane;6-fluoro-5-hydroxy-5-phenylhexan-3-one (CID 153346167) is 3-cyclobutyl-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine;ethane;6-fluoro-5-hydroxy-5-phenylhexan-3-one.
What is the SMILES notation for 3-cyclobutyl-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine;ethane;6-fluoro-5-hydroxy-5-phenylhexan-3-one?
The canonical SMILES for 3-cyclobutyl-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine;ethane;6-fluoro-5-hydroxy-5-phenylhexan-3-one is CC.CCC(=O)CC(O)(CF)c1ccccc1.Cc1nc2ccc(C(F)(F)F)nc2n1C1CCC1.
What is the InChIKey of 3-cyclobutyl-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine;ethane;6-fluoro-5-hydroxy-5-phenylhexan-3-one?
The InChIKey is DDFAUHYCIWILIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3.C12H15FO2.C2H6/c1-7-16-9-5-6-10(12(13,14)15)17-11(9)18(7)8-3-2-4-8;1-2-11(14)8-12(15,9-13)10-6-4-3-5-7-10;1-2/h5-6,8H,2-4H2,1H3;3-7,15H,2,8-9H2,1H3;1-2H3.
What are the key properties of 3-cyclobutyl-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine;ethane;6-fluoro-5-hydroxy-5-phenylhexan-3-one?
3-cyclobutyl-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine;ethane;6-fluoro-5-hydroxy-5-phenylhexan-3-one has a molecular weight of 495.56 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine;ethane;6-fluoro-5-hydroxy-5-phenylhexan-3-one is sourced from PubChem (CID 153346167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).