N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C22H19F2N5O3S — CID 139369632

IUPACN-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(N)cc4)cc23)c1F
InChIInChI=1S/C22H19F2N5O3S/c1-2-9-33(31,32)29-17-8-7-16(23)18(19(17)24)21(30)20-15-10-13(11-26-22(15)28-27-20)12-3-5-14(25)6-4-12/h3-8,10-11,29H,2,9,25H2,1H3,(H,26,27,28)
InChIKeyVOXKJMOPVZISDY-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.87
Rot. Bonds7

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

N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 139369632) has the molecular formula C22H19F2N5O3S and a molecular weight of 471.49 g/mol. Its IUPAC name is N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID139369632
Molecular FormulaC22H19F2N5O3S
Molecular Weight471.49 g/mol
Exact Mass471.12
IUPAC NameN-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(N)cc4)cc23)c1F
InChIInChI=1S/C22H19F2N5O3S/c1-2-9-33(31,32)29-17-8-7-16(23)18(19(17)24)21(30)20-15-10-13(11-26-22(15)28-27-20)12-3-5-14(25)6-4-12/h3-8,10-11,29H,2,9,25H2,1H3,(H,26,27,28)
InChIKeyVOXKJMOPVZISDY-UHFFFAOYSA-N
XLogP3.87
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 139369632) is N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(N)cc4)cc23)c1F.
What is the InChIKey of N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is VOXKJMOPVZISDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O3S/c1-2-9-33(31,32)29-17-8-7-16(23)18(19(17)24)21(30)20-15-10-13(11-26-22(15)28-27-20)12-3-5-14(25)6-4-12/h3-8,10-11,29H,2,9,25H2,1H3,(H,26,27,28).
What are the key properties of N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 471.49 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 139369632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).