2-[1-(2,5-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C16H12F2N2O4S — CID 11537894

IUPAC2-[1-(2,5-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C16H12F2N2O4S/c1-9-12(8-15(21)22)11-3-2-6-19-16(11)20(9)25(23,24)14-7-10(17)4-5-13(14)18/h2-7H,8H2,1H3,(H,21,22)
InChIKeyOELUKKCSEQZYFQ-UHFFFAOYSA-N
MW366.35 g/mol
LogP2.49
Rot. Bonds4

About 2-[1-(2,5-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-(2,5-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11537894) has the molecular formula C16H12F2N2O4S and a molecular weight of 366.35 g/mol. Its IUPAC name is 2-[1-(2,5-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,5-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11537894
Molecular FormulaC16H12F2N2O4S
Molecular Weight366.35 g/mol
Exact Mass366.05
IUPAC Name2-[1-(2,5-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C16H12F2N2O4S/c1-9-12(8-15(21)22)11-3-2-6-19-16(11)20(9)25(23,24)14-7-10(17)4-5-13(14)18/h2-7H,8H2,1H3,(H,21,22)
InChIKeyOELUKKCSEQZYFQ-UHFFFAOYSA-N
XLogP2.49
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2,5-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11537894) is 2-[1-(2,5-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,5-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2,5-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of 2-[1-(2,5-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is OELUKKCSEQZYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O4S/c1-9-12(8-15(21)22)11-3-2-6-19-16(11)20(9)25(23,24)14-7-10(17)4-5-13(14)18/h2-7H,8H2,1H3,(H,21,22).
What are the key properties of 2-[1-(2,5-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-(2,5-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 366.35 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11537894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).