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

C17H13F3N2O4S — CID 11596432

IUPAC2-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O4S/c1-10-14(9-15(23)24)13-3-2-8-21-16(13)22(10)27(25,26)12-6-4-11(5-7-12)17(18,19)20/h2-8H,9H2,1H3,(H,23,24)
InChIKeyJZAZWEBRRURSPV-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.23
Rot. Bonds4

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

2-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11596432) has the molecular formula C17H13F3N2O4S and a molecular weight of 398.36 g/mol. Its IUPAC name is 2-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11596432
Molecular FormulaC17H13F3N2O4S
Molecular Weight398.36 g/mol
Exact Mass398.05
IUPAC Name2-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O4S/c1-10-14(9-15(23)24)13-3-2-8-21-16(13)22(10)27(25,26)12-6-4-11(5-7-12)17(18,19)20/h2-8H,9H2,1H3,(H,23,24)
InChIKeyJZAZWEBRRURSPV-UHFFFAOYSA-N
XLogP3.23
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11596432) is 2-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is JZAZWEBRRURSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4S/c1-10-14(9-15(23)24)13-3-2-8-21-16(13)22(10)27(25,26)12-6-4-11(5-7-12)17(18,19)20/h2-8H,9H2,1H3,(H,23,24).
What are the key properties of 2-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 398.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11596432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).