2-[1-[[4-ethylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C20H19F3N2O4S — CID 11683632

IUPAC2-[1-[[4-ethylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(Cn2c(C)c(CC(=O)O)c3cccnc32)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O4S/c1-3-30(28,29)14-7-6-13(17(9-14)20(21,22)23)11-25-12(2)16(10-18(26)27)15-5-4-8-24-19(15)25/h4-9H,3,10-11H2,1-2H3,(H,26,27)
InChIKeyGREROBNURFJIIN-UHFFFAOYSA-N
MW440.44 g/mol
LogP3.83
Rot. Bonds6

About 2-[1-[[4-ethylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[[4-ethylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11683632) has the molecular formula C20H19F3N2O4S and a molecular weight of 440.44 g/mol. Its IUPAC name is 2-[1-[[4-ethylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-ethylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11683632
Molecular FormulaC20H19F3N2O4S
Molecular Weight440.44 g/mol
Exact Mass440.10
IUPAC Name2-[1-[[4-ethylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(Cn2c(C)c(CC(=O)O)c3cccnc32)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O4S/c1-3-30(28,29)14-7-6-13(17(9-14)20(21,22)23)11-25-12(2)16(10-18(26)27)15-5-4-8-24-19(15)25/h4-9H,3,10-11H2,1-2H3,(H,26,27)
InChIKeyGREROBNURFJIIN-UHFFFAOYSA-N
XLogP3.83
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-ethylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[[4-ethylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11683632) is 2-[1-[[4-ethylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-ethylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-ethylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is CCS(=O)(=O)c1ccc(Cn2c(C)c(CC(=O)O)c3cccnc32)c(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[[4-ethylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is GREROBNURFJIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4S/c1-3-30(28,29)14-7-6-13(17(9-14)20(21,22)23)11-25-12(2)16(10-18(26)27)15-5-4-8-24-19(15)25/h4-9H,3,10-11H2,1-2H3,(H,26,27).
What are the key properties of 2-[1-[[4-ethylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[[4-ethylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 440.44 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-ethylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11683632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).