3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C18H15F2N3O5S — CID 58087848

IUPAC3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C(=O)O)cc23)c1F
InChIInChI=1S/C18H15F2N3O5S/c1-2-5-29(27,28)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(7-21-17)18(25)26/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)(H,25,26)
InChIKeyZQPYUDKFFIKWIB-UHFFFAOYSA-N
MW423.40 g/mol
LogP2.92
Rot. Bonds7

About 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 58087848) has the molecular formula C18H15F2N3O5S and a molecular weight of 423.40 g/mol. Its IUPAC name is 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID58087848
Molecular FormulaC18H15F2N3O5S
Molecular Weight423.40 g/mol
Exact Mass423.07
IUPAC Name3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C(=O)O)cc23)c1F
InChIInChI=1S/C18H15F2N3O5S/c1-2-5-29(27,28)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(7-21-17)18(25)26/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)(H,25,26)
InChIKeyZQPYUDKFFIKWIB-UHFFFAOYSA-N
XLogP2.92
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 58087848) is 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C(=O)O)cc23)c1F.
What is the InChIKey of 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is ZQPYUDKFFIKWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O5S/c1-2-5-29(27,28)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(7-21-17)18(25)26/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)(H,25,26).
What are the key properties of 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 423.40 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 58087848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).