3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylic acid

C24H19FN4O6S — CID 67996959

IUPAC3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylic acid
SMILESCOc1cc2c(nc1OC)c(-c1cc3cc(F)cnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C(=O)O
InChIInChI=1S/C24H19FN4O6S/c1-13-4-6-16(7-5-13)36(32,33)29-18(9-14-8-15(25)11-26-22(14)29)17-12-28(24(30)31)19-10-20(34-2)23(35-3)27-21(17)19/h4-12H,1-3H3,(H,30,31)
InChIKeyKWBISMYJHVRFGC-UHFFFAOYSA-N
MW510.50 g/mol
LogP4.28
Rot. Bonds5

About 3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylic acid

3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylic acid (PubChem CID 67996959) has the molecular formula C24H19FN4O6S and a molecular weight of 510.50 g/mol. Its IUPAC name is 3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylic acid
PubChem CID67996959
Molecular FormulaC24H19FN4O6S
Molecular Weight510.50 g/mol
Exact Mass510.10
IUPAC Name3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylic acid
SMILESCOc1cc2c(nc1OC)c(-c1cc3cc(F)cnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C(=O)O
InChIInChI=1S/C24H19FN4O6S/c1-13-4-6-16(7-5-13)36(32,33)29-18(9-14-8-15(25)11-26-22(14)29)17-12-28(24(30)31)19-10-20(34-2)23(35-3)27-21(17)19/h4-12H,1-3H3,(H,30,31)
InChIKeyKWBISMYJHVRFGC-UHFFFAOYSA-N
XLogP4.28
TPSA125.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylic acid?
The IUPAC name of 3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylic acid (CID 67996959) is 3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylic acid?
The canonical SMILES for 3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylic acid is COc1cc2c(nc1OC)c(-c1cc3cc(F)cnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C(=O)O.
What is the InChIKey of 3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylic acid?
The InChIKey is KWBISMYJHVRFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O6S/c1-13-4-6-16(7-5-13)36(32,33)29-18(9-14-8-15(25)11-26-22(14)29)17-12-28(24(30)31)19-10-20(34-2)23(35-3)27-21(17)19/h4-12H,1-3H3,(H,30,31).
What are the key properties of 3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylic acid?
3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylic acid has a molecular weight of 510.50 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxypyrrolo[3,2-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 67996959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).