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

C20H16F2N6O3S — CID 155591802

IUPACN-[2,6-difluoro-3-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cncnc4)cc23)c1F
InChIInChI=1S/C20H16F2N6O3S/c1-2-5-32(30,31)28-18-15(21)4-3-13(16(18)22)19(29)17-14-6-11(9-25-20(14)27-26-17)12-7-23-10-24-8-12/h3-4,6-10,28H,2,5H2,1H3,(H,25,26,27)
InChIKeyATZKAAJXTJREKT-UHFFFAOYSA-N
MW458.45 g/mol
LogP3.08
Rot. Bonds7

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

N-[2,6-difluoro-3-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide (PubChem CID 155591802) has the molecular formula C20H16F2N6O3S and a molecular weight of 458.45 g/mol. Its IUPAC name is N-[2,6-difluoro-3-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,6-difluoro-3-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
PubChem CID155591802
Molecular FormulaC20H16F2N6O3S
Molecular Weight458.45 g/mol
Exact Mass458.10
IUPAC NameN-[2,6-difluoro-3-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cncnc4)cc23)c1F
InChIInChI=1S/C20H16F2N6O3S/c1-2-5-32(30,31)28-18-15(21)4-3-13(16(18)22)19(29)17-14-6-11(9-25-20(14)27-26-17)12-7-23-10-24-8-12/h3-4,6-10,28H,2,5H2,1H3,(H,25,26,27)
InChIKeyATZKAAJXTJREKT-UHFFFAOYSA-N
XLogP3.08
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,6-difluoro-3-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide (CID 155591802) is N-[2,6-difluoro-3-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,6-difluoro-3-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,6-difluoro-3-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cncnc4)cc23)c1F.
What is the InChIKey of N-[2,6-difluoro-3-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The InChIKey is ATZKAAJXTJREKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O3S/c1-2-5-32(30,31)28-18-15(21)4-3-13(16(18)22)19(29)17-14-6-11(9-25-20(14)27-26-17)12-7-23-10-24-8-12/h3-4,6-10,28H,2,5H2,1H3,(H,25,26,27).
What are the key properties of N-[2,6-difluoro-3-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
N-[2,6-difluoro-3-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide has a molecular weight of 458.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-3-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 155591802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).