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

C23H19F3N4O3S — CID 139369631

IUPACN-[2,4-difluoro-3-[5-(4-fluoro-2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(F)cc4C)cc23)c1F
InChIInChI=1S/C23H19F3N4O3S/c1-3-8-34(32,33)30-18-7-6-17(25)19(20(18)26)22(31)21-16-10-13(11-27-23(16)29-28-21)15-5-4-14(24)9-12(15)2/h4-7,9-11,30H,3,8H2,1-2H3,(H,27,28,29)
InChIKeyMUOOCOLQVNUDSW-UHFFFAOYSA-N
MW488.49 g/mol
LogP4.73
Rot. Bonds7

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

N-[2,4-difluoro-3-[5-(4-fluoro-2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 139369631) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(4-fluoro-2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(4-fluoro-2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID139369631
Molecular FormulaC23H19F3N4O3S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC NameN-[2,4-difluoro-3-[5-(4-fluoro-2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(F)cc4C)cc23)c1F
InChIInChI=1S/C23H19F3N4O3S/c1-3-8-34(32,33)30-18-7-6-17(25)19(20(18)26)22(31)21-16-10-13(11-27-23(16)29-28-21)15-5-4-14(24)9-12(15)2/h4-7,9-11,30H,3,8H2,1-2H3,(H,27,28,29)
InChIKeyMUOOCOLQVNUDSW-UHFFFAOYSA-N
XLogP4.73
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.73
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-(4-fluoro-2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(4-fluoro-2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 139369631) is N-[2,4-difluoro-3-[5-(4-fluoro-2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(4-fluoro-2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(4-fluoro-2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(F)cc4C)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-(4-fluoro-2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is MUOOCOLQVNUDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c1-3-8-34(32,33)30-18-7-6-17(25)19(20(18)26)22(31)21-16-10-13(11-27-23(16)29-28-21)15-5-4-14(24)9-12(15)2/h4-7,9-11,30H,3,8H2,1-2H3,(H,27,28,29).
What are the key properties of N-[2,4-difluoro-3-[5-(4-fluoro-2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-(4-fluoro-2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 488.49 g/mol, XLogP of 4.73, 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-(4-fluoro-2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 139369631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).