2-cyclobutyl-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]ethanol

C22H23F3N2O2S — CID 67229498

IUPAC2-cyclobutyl-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]ethanol
SMILESCOc1cnc2[nH]c(C(O)(CC3CCC3)c3ccc(SC)c(C(F)(F)F)c3)cc2c1
InChIInChI=1S/C22H23F3N2O2S/c1-29-16-8-14-9-19(27-20(14)26-12-16)21(28,11-13-4-3-5-13)15-6-7-18(30-2)17(10-15)22(23,24)25/h6-10,12-13,28H,3-5,11H2,1-2H3,(H,26,27)
InChIKeyTUWLIUHHQZLHFD-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.74
Rot. Bonds6

About 2-cyclobutyl-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]ethanol

2-cyclobutyl-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]ethanol (PubChem CID 67229498) has the molecular formula C22H23F3N2O2S and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-cyclobutyl-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-cyclobutyl-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]ethanol
PubChem CID67229498
Molecular FormulaC22H23F3N2O2S
Molecular Weight436.50 g/mol
Exact Mass436.14
IUPAC Name2-cyclobutyl-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]ethanol
SMILESCOc1cnc2[nH]c(C(O)(CC3CCC3)c3ccc(SC)c(C(F)(F)F)c3)cc2c1
InChIInChI=1S/C22H23F3N2O2S/c1-29-16-8-14-9-19(27-20(14)26-12-16)21(28,11-13-4-3-5-13)15-6-7-18(30-2)17(10-15)22(23,24)25/h6-10,12-13,28H,3-5,11H2,1-2H3,(H,26,27)
InChIKeyTUWLIUHHQZLHFD-UHFFFAOYSA-N
XLogP5.74
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-cyclobutyl-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]ethanol (CID 67229498) is 2-cyclobutyl-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-cyclobutyl-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-cyclobutyl-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]ethanol is COc1cnc2[nH]c(C(O)(CC3CCC3)c3ccc(SC)c(C(F)(F)F)c3)cc2c1.
What is the InChIKey of 2-cyclobutyl-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is TUWLIUHHQZLHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2S/c1-29-16-8-14-9-19(27-20(14)26-12-16)21(28,11-13-4-3-5-13)15-6-7-18(30-2)17(10-15)22(23,24)25/h6-10,12-13,28H,3-5,11H2,1-2H3,(H,26,27).
What are the key properties of 2-cyclobutyl-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]ethanol?
2-cyclobutyl-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 436.50 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 67229498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).