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

C24H23F2N5O3S — CID 139369617

IUPACN-[3-[5-[4-(dimethylamino)phenyl]-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(C)C)cc4)cc23)c1F
InChIInChI=1S/C24H23F2N5O3S/c1-4-11-35(33,34)30-19-10-9-18(25)20(21(19)26)23(32)22-17-12-15(13-27-24(17)29-28-22)14-5-7-16(8-6-14)31(2)3/h5-10,12-13,30H,4,11H2,1-3H3,(H,27,28,29)
InChIKeyWUVZYAXXTAVISU-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.35
Rot. Bonds8

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

N-[3-[5-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 139369617) has the molecular formula C24H23F2N5O3S and a molecular weight of 499.54 g/mol. Its IUPAC name is N-[3-[5-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID139369617
Molecular FormulaC24H23F2N5O3S
Molecular Weight499.54 g/mol
Exact Mass499.15
IUPAC NameN-[3-[5-[4-(dimethylamino)phenyl]-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(C)C)cc4)cc23)c1F
InChIInChI=1S/C24H23F2N5O3S/c1-4-11-35(33,34)30-19-10-9-18(25)20(21(19)26)23(32)22-17-12-15(13-27-24(17)29-28-22)14-5-7-16(8-6-14)31(2)3/h5-10,12-13,30H,4,11H2,1-3H3,(H,27,28,29)
InChIKeyWUVZYAXXTAVISU-UHFFFAOYSA-N
XLogP4.35
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 139369617) is N-[3-[5-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-[4-(dimethylamino)phenyl]-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(C)C)cc4)cc23)c1F.
What is the InChIKey of N-[3-[5-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is WUVZYAXXTAVISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3S/c1-4-11-35(33,34)30-19-10-9-18(25)20(21(19)26)23(32)22-17-12-15(13-27-24(17)29-28-22)14-5-7-16(8-6-14)31(2)3/h5-10,12-13,30H,4,11H2,1-3H3,(H,27,28,29).
What are the key properties of N-[3-[5-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[5-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 499.54 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 139369617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).