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

C21H17F2N5O3S — CID 139369660

IUPACN-[2,6-difluoro-3-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccncc4)cc23)c1F
InChIInChI=1S/C21H17F2N5O3S/c1-2-9-32(30,31)28-19-16(22)4-3-14(17(19)23)20(29)18-15-10-13(11-25-21(15)27-26-18)12-5-7-24-8-6-12/h3-8,10-11,28H,2,9H2,1H3,(H,25,26,27)
InChIKeyWBNMARNYIFMNEP-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.68
Rot. Bonds7

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

N-[2,6-difluoro-3-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide (PubChem CID 139369660) has the molecular formula C21H17F2N5O3S and a molecular weight of 457.46 g/mol. Its IUPAC name is N-[2,6-difluoro-3-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,6-difluoro-3-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
PubChem CID139369660
Molecular FormulaC21H17F2N5O3S
Molecular Weight457.46 g/mol
Exact Mass457.10
IUPAC NameN-[2,6-difluoro-3-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccncc4)cc23)c1F
InChIInChI=1S/C21H17F2N5O3S/c1-2-9-32(30,31)28-19-16(22)4-3-14(17(19)23)20(29)18-15-10-13(11-25-21(15)27-26-18)12-5-7-24-8-6-12/h3-8,10-11,28H,2,9H2,1H3,(H,25,26,27)
InChIKeyWBNMARNYIFMNEP-UHFFFAOYSA-N
XLogP3.68
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,6-difluoro-3-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide (CID 139369660) is N-[2,6-difluoro-3-(5-pyridin-4-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-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,6-difluoro-3-(5-pyridin-4-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(-c4ccncc4)cc23)c1F.
What is the InChIKey of N-[2,6-difluoro-3-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The InChIKey is WBNMARNYIFMNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3S/c1-2-9-32(30,31)28-19-16(22)4-3-14(17(19)23)20(29)18-15-10-13(11-25-21(15)27-26-18)12-5-7-24-8-6-12/h3-8,10-11,28H,2,9H2,1H3,(H,25,26,27).
What are the key properties of N-[2,6-difluoro-3-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
N-[2,6-difluoro-3-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide has a molecular weight of 457.46 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-3-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 139369660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).