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

C22H18F2N4O4S — CID 139369608

IUPACN-[2,4-difluoro-3-[5-(2-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccccc4O)cc23)c1F
InChIInChI=1S/C22H18F2N4O4S/c1-2-9-33(31,32)28-16-8-7-15(23)18(19(16)24)21(30)20-14-10-12(11-25-22(14)27-26-20)13-5-3-4-6-17(13)29/h3-8,10-11,28-29H,2,9H2,1H3,(H,25,26,27)
InChIKeyBSDXMIAAXGLWBS-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.99
Rot. Bonds7

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

N-[2,4-difluoro-3-[5-(2-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 139369608) has the molecular formula C22H18F2N4O4S and a molecular weight of 472.47 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(2-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(2-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID139369608
Molecular FormulaC22H18F2N4O4S
Molecular Weight472.47 g/mol
Exact Mass472.10
IUPAC NameN-[2,4-difluoro-3-[5-(2-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccccc4O)cc23)c1F
InChIInChI=1S/C22H18F2N4O4S/c1-2-9-33(31,32)28-16-8-7-15(23)18(19(16)24)21(30)20-14-10-12(11-25-22(14)27-26-20)13-5-3-4-6-17(13)29/h3-8,10-11,28-29H,2,9H2,1H3,(H,25,26,27)
InChIKeyBSDXMIAAXGLWBS-UHFFFAOYSA-N
XLogP3.99
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(2-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(2-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 139369608) is N-[2,4-difluoro-3-[5-(2-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(2-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(2-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccccc4O)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-(2-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is BSDXMIAAXGLWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O4S/c1-2-9-33(31,32)28-16-8-7-15(23)18(19(16)24)21(30)20-14-10-12(11-25-22(14)27-26-20)13-5-3-4-6-17(13)29/h3-8,10-11,28-29H,2,9H2,1H3,(H,25,26,27).
What are the key properties of N-[2,4-difluoro-3-[5-(2-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-(2-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 472.47 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(2-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 139369608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).