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

C22H17F2N5O5S — CID 139369547

IUPACN-[2,4-difluoro-3-[5-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4cccc([N+](=O)[O-])c4)cc23)c1F
InChIInChI=1S/C22H17F2N5O5S/c1-2-8-35(33,34)28-17-7-6-16(23)18(19(17)24)21(30)20-15-10-13(11-25-22(15)27-26-20)12-4-3-5-14(9-12)29(31)32/h3-7,9-11,28H,2,8H2,1H3,(H,25,26,27)
InChIKeyIUYAJJMMILCXDO-UHFFFAOYSA-N
MW501.47 g/mol
LogP4.19
Rot. Bonds8

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

N-[2,4-difluoro-3-[5-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 139369547) has the molecular formula C22H17F2N5O5S and a molecular weight of 501.47 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID139369547
Molecular FormulaC22H17F2N5O5S
Molecular Weight501.47 g/mol
Exact Mass501.09
IUPAC NameN-[2,4-difluoro-3-[5-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4cccc([N+](=O)[O-])c4)cc23)c1F
InChIInChI=1S/C22H17F2N5O5S/c1-2-8-35(33,34)28-17-7-6-16(23)18(19(17)24)21(30)20-15-10-13(11-25-22(15)27-26-20)12-4-3-5-14(9-12)29(31)32/h3-7,9-11,28H,2,8H2,1H3,(H,25,26,27)
InChIKeyIUYAJJMMILCXDO-UHFFFAOYSA-N
XLogP4.19
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 139369547) is N-[2,4-difluoro-3-[5-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4cccc([N+](=O)[O-])c4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is IUYAJJMMILCXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O5S/c1-2-8-35(33,34)28-17-7-6-16(23)18(19(17)24)21(30)20-15-10-13(11-25-22(15)27-26-20)12-4-3-5-14(9-12)29(31)32/h3-7,9-11,28H,2,8H2,1H3,(H,25,26,27).
What are the key properties of N-[2,4-difluoro-3-[5-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 501.47 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 139369547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).