N-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C25H24F2N4O3S — CID 139369562

IUPACN-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C(C)C)cc4)cc23)c1F
InChIInChI=1S/C25H24F2N4O3S/c1-4-11-35(33,34)31-23-20(26)10-9-18(21(23)27)24(32)22-19-12-17(13-28-25(19)30-29-22)16-7-5-15(6-8-16)14(2)3/h5-10,12-14,31H,4,11H2,1-3H3,(H,28,29,30)
InChIKeySWPSTOAQVCWZJW-UHFFFAOYSA-N
MW498.56 g/mol
LogP5.41
Rot. Bonds8

About N-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 139369562) has the molecular formula C25H24F2N4O3S and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID139369562
Molecular FormulaC25H24F2N4O3S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC NameN-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C(C)C)cc4)cc23)c1F
InChIInChI=1S/C25H24F2N4O3S/c1-4-11-35(33,34)31-23-20(26)10-9-18(21(23)27)24(32)22-19-12-17(13-28-25(19)30-29-22)16-7-5-15(6-8-16)14(2)3/h5-10,12-14,31H,4,11H2,1-3H3,(H,28,29,30)
InChIKeySWPSTOAQVCWZJW-UHFFFAOYSA-N
XLogP5.41
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 139369562) is N-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C(C)C)cc4)cc23)c1F.
What is the InChIKey of N-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is SWPSTOAQVCWZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3S/c1-4-11-35(33,34)31-23-20(26)10-9-18(21(23)27)24(32)22-19-12-17(13-28-25(19)30-29-22)16-7-5-15(6-8-16)14(2)3/h5-10,12-14,31H,4,11H2,1-3H3,(H,28,29,30).
What are the key properties of N-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 498.56 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 139369562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).