3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid

C24H19F2N3O5S — CID 58087239

IUPAC3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(C(=O)O)c4)cc23)c1F
InChIInChI=1S/C24H19F2N3O5S/c1-2-8-35(33,34)29-19-7-6-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-15(11-27-23)13-4-3-5-14(9-13)24(31)32/h3-7,9-12,29H,2,8H2,1H3,(H,27,28)(H,31,32)
InChIKeyJIYBENCDPFFGFQ-UHFFFAOYSA-N
MW499.50 g/mol
LogP4.59
Rot. Bonds8

About 3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid

3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid (PubChem CID 58087239) has the molecular formula C24H19F2N3O5S and a molecular weight of 499.50 g/mol. Its IUPAC name is 3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
PubChem CID58087239
Molecular FormulaC24H19F2N3O5S
Molecular Weight499.50 g/mol
Exact Mass499.10
IUPAC Name3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(C(=O)O)c4)cc23)c1F
InChIInChI=1S/C24H19F2N3O5S/c1-2-8-35(33,34)29-19-7-6-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-15(11-27-23)13-4-3-5-14(9-13)24(31)32/h3-7,9-12,29H,2,8H2,1H3,(H,27,28)(H,31,32)
InChIKeyJIYBENCDPFFGFQ-UHFFFAOYSA-N
XLogP4.59
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The IUPAC name of 3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid (CID 58087239) is 3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The canonical SMILES for 3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(C(=O)O)c4)cc23)c1F.
What is the InChIKey of 3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The InChIKey is JIYBENCDPFFGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O5S/c1-2-8-35(33,34)29-19-7-6-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-15(11-27-23)13-4-3-5-14(9-13)24(31)32/h3-7,9-12,29H,2,8H2,1H3,(H,27,28)(H,31,32).
What are the key properties of 3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid has a molecular weight of 499.50 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 58087239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).