2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide

C16H15F2N5O4S — CID 71552688

IUPAC2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH][nH]c(=O)c3c2)c1F
InChIInChI=1S/C16H15F2N5O4S/c1-2-5-28(26,27)23-11-4-3-10(17)12(13(11)18)16(25)20-8-6-9-14(19-7-8)21-22-15(9)24/h3-4,6-7,23H,2,5H2,1H3,(H,20,25)(H2,19,21,22,24)
InChIKeyLTXJGWXYSIAFLM-UHFFFAOYSA-N
MW411.39 g/mol
LogP1.93
Rot. Bonds6

About 2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide

2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide (PubChem CID 71552688) has the molecular formula C16H15F2N5O4S and a molecular weight of 411.39 g/mol. Its IUPAC name is 2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide
PubChem CID71552688
Molecular FormulaC16H15F2N5O4S
Molecular Weight411.39 g/mol
Exact Mass411.08
IUPAC Name2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH][nH]c(=O)c3c2)c1F
InChIInChI=1S/C16H15F2N5O4S/c1-2-5-28(26,27)23-11-4-3-10(17)12(13(11)18)16(25)20-8-6-9-14(19-7-8)21-22-15(9)24/h3-4,6-7,23H,2,5H2,1H3,(H,20,25)(H2,19,21,22,24)
InChIKeyLTXJGWXYSIAFLM-UHFFFAOYSA-N
XLogP1.93
TPSA136.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide
CID 58227760
1,1-difluorocyclopropane;2,6-difluoro-3-(propylsulfonylamino)-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide;molecular hydrogen
CID 143860320
2,6-difluoro-N-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
CID 67971007
3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 58251997
2,6-difluoro-N-(2-methoxypyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
CID 50997675
2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 87290017
2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
CID 50994977
6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 68641267
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 58086479
N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646955
N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide
CID 68640540
2,6-difluoro-N-[2-(oxolan-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
CID 50997680

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide?
The IUPAC name of 2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide (CID 71552688) is 2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for 2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide?
The canonical SMILES for 2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH][nH]c(=O)c3c2)c1F.
What is the InChIKey of 2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide?
The InChIKey is LTXJGWXYSIAFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O4S/c1-2-5-28(26,27)23-11-4-3-10(17)12(13(11)18)16(25)20-8-6-9-14(19-7-8)21-22-15(9)24/h3-4,6-7,23H,2,5H2,1H3,(H,20,25)(H2,19,21,22,24).
What are the key properties of 2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide?
2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide has a molecular weight of 411.39 g/mol, XLogP of 1.93, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 71552688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).