N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C23H18F2N8O3S — CID 139386478

IUPACN-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C5N=NN=N5)cc4)cc23)c1F
InChIInChI=1S/C23H18F2N8O3S/c1-2-9-37(35,36)31-20-17(24)8-7-15(18(20)25)21(34)19-16-10-14(11-26-23(16)28-27-19)12-3-5-13(6-4-12)22-29-32-33-30-22/h3-8,10-11,22,31H,2,9H2,1H3,(H,26,27,28)
InChIKeyJXOFHZZTGBRCRP-UHFFFAOYSA-N
MW524.51 g/mol
LogP5.12
Rot. Bonds8

About N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 139386478) has the molecular formula C23H18F2N8O3S and a molecular weight of 524.51 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID139386478
Molecular FormulaC23H18F2N8O3S
Molecular Weight524.51 g/mol
Exact Mass524.12
IUPAC NameN-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C5N=NN=N5)cc4)cc23)c1F
InChIInChI=1S/C23H18F2N8O3S/c1-2-9-37(35,36)31-20-17(24)8-7-15(18(20)25)21(34)19-16-10-14(11-26-23(16)28-27-19)12-3-5-13(6-4-12)22-29-32-33-30-22/h3-8,10-11,22,31H,2,9H2,1H3,(H,26,27,28)
InChIKeyJXOFHZZTGBRCRP-UHFFFAOYSA-N
XLogP5.12
TPSA154.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide 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 N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 139386478) is N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C5N=NN=N5)cc4)cc23)c1F.
What is the InChIKey of N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is JXOFHZZTGBRCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N8O3S/c1-2-9-37(35,36)31-20-17(24)8-7-15(18(20)25)21(34)19-16-10-14(11-26-23(16)28-27-19)12-3-5-13(6-4-12)22-29-32-33-30-22/h3-8,10-11,22,31H,2,9H2,1H3,(H,26,27,28).
What are the key properties of N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 524.51 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 139386478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).