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

C21H21F3N2O3S — CID 53251868

IUPAC2-cyclobutyl-1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)(CC2CCC2)c2cc3cccnc3[nH]2)cc1C(F)(F)F
InChIInChI=1S/C21H21F3N2O3S/c1-30(28,29)17-8-7-15(11-16(17)21(22,23)24)20(27,12-13-4-2-5-13)18-10-14-6-3-9-25-19(14)26-18/h3,6-11,13,27H,2,4-5,12H2,1H3,(H,25,26)
InChIKeyUPEPTDUFBRKGJW-UHFFFAOYSA-N
MW438.47 g/mol
LogP4.41
Rot. Bonds5

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

2-cyclobutyl-1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol (PubChem CID 53251868) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is 2-cyclobutyl-1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol.

Molecular Properties

Compound Name2-cyclobutyl-1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol
PubChem CID53251868
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name2-cyclobutyl-1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)(CC2CCC2)c2cc3cccnc3[nH]2)cc1C(F)(F)F
InChIInChI=1S/C21H21F3N2O3S/c1-30(28,29)17-8-7-15(11-16(17)21(22,23)24)20(27,12-13-4-2-5-13)18-10-14-6-3-9-25-19(14)26-18/h3,6-11,13,27H,2,4-5,12H2,1H3,(H,25,26)
InChIKeyUPEPTDUFBRKGJW-UHFFFAOYSA-N
XLogP4.41
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol?
The IUPAC name of 2-cyclobutyl-1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol (CID 53251868) is 2-cyclobutyl-1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol.
What is the SMILES notation for 2-cyclobutyl-1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol?
The canonical SMILES for 2-cyclobutyl-1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol is CS(=O)(=O)c1ccc(C(O)(CC2CCC2)c2cc3cccnc3[nH]2)cc1C(F)(F)F.
What is the InChIKey of 2-cyclobutyl-1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol?
The InChIKey is UPEPTDUFBRKGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c1-30(28,29)17-8-7-15(11-16(17)21(22,23)24)20(27,12-13-4-2-5-13)18-10-14-6-3-9-25-19(14)26-18/h3,6-11,13,27H,2,4-5,12H2,1H3,(H,25,26).
What are the key properties of 2-cyclobutyl-1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol?
2-cyclobutyl-1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol has a molecular weight of 438.47 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol is sourced from PubChem (CID 53251868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).