4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid

C23H18F2N4O5S — CID 139369690

IUPAC4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(C(=O)O)cc4)cc23)c1F
InChIInChI=1S/C23H18F2N4O5S/c1-2-9-35(33,34)29-17-8-7-16(24)18(19(17)25)21(30)20-15-10-14(11-26-22(15)28-27-20)12-3-5-13(6-4-12)23(31)32/h3-8,10-11,29H,2,9H2,1H3,(H,31,32)(H,26,27,28)
InChIKeyZCTBZCQFRUKGOT-UHFFFAOYSA-N
MW500.48 g/mol
LogP3.98
Rot. Bonds8

About 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid

4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid (PubChem CID 139369690) has the molecular formula C23H18F2N4O5S and a molecular weight of 500.48 g/mol. Its IUPAC name is 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid
PubChem CID139369690
Molecular FormulaC23H18F2N4O5S
Molecular Weight500.48 g/mol
Exact Mass500.10
IUPAC Name4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(C(=O)O)cc4)cc23)c1F
InChIInChI=1S/C23H18F2N4O5S/c1-2-9-35(33,34)29-17-8-7-16(24)18(19(17)25)21(30)20-15-10-14(11-26-22(15)28-27-20)12-3-5-13(6-4-12)23(31)32/h3-8,10-11,29H,2,9H2,1H3,(H,31,32)(H,26,27,28)
InChIKeyZCTBZCQFRUKGOT-UHFFFAOYSA-N
XLogP3.98
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid?
The IUPAC name of 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid (CID 139369690) is 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid?
The canonical SMILES for 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(C(=O)O)cc4)cc23)c1F.
What is the InChIKey of 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid?
The InChIKey is ZCTBZCQFRUKGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O5S/c1-2-9-35(33,34)29-17-8-7-16(24)18(19(17)25)21(30)20-15-10-14(11-26-22(15)28-27-20)12-3-5-13(6-4-12)23(31)32/h3-8,10-11,29H,2,9H2,1H3,(H,31,32)(H,26,27,28).
What are the key properties of 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid?
4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid has a molecular weight of 500.48 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 139369690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).