4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzenesulfonamide

C25H25F2N5O7S2 — CID 139369574

IUPAC4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzenesulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(=O)(=O)NCC(O)CO)cc4)cc23)c1F
InChIInChI=1S/C25H25F2N5O7S2/c1-2-9-40(36,37)32-20-8-7-19(26)21(22(20)27)24(35)23-18-10-15(11-28-25(18)31-30-23)14-3-5-17(6-4-14)41(38,39)29-12-16(34)13-33/h3-8,10-11,16,29,32-34H,2,9,12-13H2,1H3,(H,28,30,31)
InChIKeyWRDPGLXDKNCWGD-UHFFFAOYSA-N
MW609.63 g/mol
LogP1.92
Rot. Bonds12

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

4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzenesulfonamide (PubChem CID 139369574) has the molecular formula C25H25F2N5O7S2 and a molecular weight of 609.63 g/mol. Its IUPAC name is 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzenesulfonamide
PubChem CID139369574
Molecular FormulaC25H25F2N5O7S2
Molecular Weight609.63 g/mol
Exact Mass609.12
IUPAC Name4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzenesulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(=O)(=O)NCC(O)CO)cc4)cc23)c1F
InChIInChI=1S/C25H25F2N5O7S2/c1-2-9-40(36,37)32-20-8-7-19(26)21(22(20)27)24(35)23-18-10-15(11-28-25(18)31-30-23)14-3-5-17(6-4-14)41(38,39)29-12-16(34)13-33/h3-8,10-11,16,29,32-34H,2,9,12-13H2,1H3,(H,28,30,31)
InChIKeyWRDPGLXDKNCWGD-UHFFFAOYSA-N
XLogP1.92
TPSA191.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.63
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-N-(2,3-dihydroxypropyl)benzenesulfonamide?
The IUPAC name of 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzenesulfonamide (CID 139369574) is 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzenesulfonamide?
The canonical SMILES for 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzenesulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(=O)(=O)NCC(O)CO)cc4)cc23)c1F.
What is the InChIKey of 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzenesulfonamide?
The InChIKey is WRDPGLXDKNCWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O7S2/c1-2-9-40(36,37)32-20-8-7-19(26)21(22(20)27)24(35)23-18-10-15(11-28-25(18)31-30-23)14-3-5-17(6-4-14)41(38,39)29-12-16(34)13-33/h3-8,10-11,16,29,32-34H,2,9,12-13H2,1H3,(H,28,30,31).
What are the key properties of 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzenesulfonamide?
4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzenesulfonamide has a molecular weight of 609.63 g/mol, XLogP of 1.92, 12 rotatable bonds, 5 hydrogen bond donors, and 9 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]-N-(2,3-dihydroxypropyl)benzenesulfonamide is sourced from PubChem (CID 139369574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).