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

C22H18F2N4O3S — CID 139369634

IUPACN-[2,4-difluoro-3-(5-phenyl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccccc4)cc23)c1F
InChIInChI=1S/C22H18F2N4O3S/c1-2-10-32(30,31)28-17-9-8-16(23)18(19(17)24)21(29)20-15-11-14(12-25-22(15)27-26-20)13-6-4-3-5-7-13/h3-9,11-12,28H,2,10H2,1H3,(H,25,26,27)
InChIKeyBHOGNQWZPHBPIT-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.29
Rot. Bonds7

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

N-[2,4-difluoro-3-(5-phenyl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide (PubChem CID 139369634) has the molecular formula C22H18F2N4O3S and a molecular weight of 456.47 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(5-phenyl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(5-phenyl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
PubChem CID139369634
Molecular FormulaC22H18F2N4O3S
Molecular Weight456.47 g/mol
Exact Mass456.11
IUPAC NameN-[2,4-difluoro-3-(5-phenyl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccccc4)cc23)c1F
InChIInChI=1S/C22H18F2N4O3S/c1-2-10-32(30,31)28-17-9-8-16(23)18(19(17)24)21(29)20-15-11-14(12-25-22(15)27-26-20)13-6-4-3-5-7-13/h3-9,11-12,28H,2,10H2,1H3,(H,25,26,27)
InChIKeyBHOGNQWZPHBPIT-UHFFFAOYSA-N
XLogP4.29
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(5-phenyl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(5-phenyl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide (CID 139369634) is N-[2,4-difluoro-3-(5-phenyl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(5-phenyl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(5-phenyl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccccc4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-(5-phenyl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The InChIKey is BHOGNQWZPHBPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3S/c1-2-10-32(30,31)28-17-9-8-16(23)18(19(17)24)21(29)20-15-11-14(12-25-22(15)27-26-20)13-6-4-3-5-7-13/h3-9,11-12,28H,2,10H2,1H3,(H,25,26,27).
What are the key properties of N-[2,4-difluoro-3-(5-phenyl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-(5-phenyl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide has a molecular weight of 456.47 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(5-phenyl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 139369634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).