4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid

C27H23BrN4O5S — CID 90029456

IUPAC4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(OC4CCN(C(=O)O)CC4)c(C#N)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C27H23BrN4O5S/c1-17-2-5-22(6-3-17)38(35,36)32-16-24(23-13-20(28)15-30-26(23)32)18-4-7-25(19(12-18)14-29)37-21-8-10-31(11-9-21)27(33)34/h2-7,12-13,15-16,21H,8-11H2,1H3,(H,33,34)
InChIKeyXOMFECSOSNPULZ-UHFFFAOYSA-N
MW595.48 g/mol
LogP5.40
Rot. Bonds5

About 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid

4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid (PubChem CID 90029456) has the molecular formula C27H23BrN4O5S and a molecular weight of 595.48 g/mol. Its IUPAC name is 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid
PubChem CID90029456
Molecular FormulaC27H23BrN4O5S
Molecular Weight595.48 g/mol
Exact Mass594.06
IUPAC Name4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(OC4CCN(C(=O)O)CC4)c(C#N)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C27H23BrN4O5S/c1-17-2-5-22(6-3-17)38(35,36)32-16-24(23-13-20(28)15-30-26(23)32)18-4-7-25(19(12-18)14-29)37-21-8-10-31(11-9-21)27(33)34/h2-7,12-13,15-16,21H,8-11H2,1H3,(H,33,34)
InChIKeyXOMFECSOSNPULZ-UHFFFAOYSA-N
XLogP5.40
TPSA125.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.48
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid (CID 90029456) is 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(OC4CCN(C(=O)O)CC4)c(C#N)c3)c3cc(Br)cnc32)cc1.
What is the InChIKey of 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid?
The InChIKey is XOMFECSOSNPULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN4O5S/c1-17-2-5-22(6-3-17)38(35,36)32-16-24(23-13-20(28)15-30-26(23)32)18-4-7-25(19(12-18)14-29)37-21-8-10-31(11-9-21)27(33)34/h2-7,12-13,15-16,21H,8-11H2,1H3,(H,33,34).
What are the key properties of 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid?
4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid has a molecular weight of 595.48 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 90029456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).