N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2-fluorobenzenesulfonamide

C20H11F3N4O2S — CID 122179518

IUPACN-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F)c1ccccc1F
InChIInChI=1S/C20H11F3N4O2S/c21-15-7-8-17(27-30(28,29)18-4-2-1-3-16(18)22)19(23)14(15)6-5-12-9-13-11-25-26-20(13)24-10-12/h1-4,7-11,27H,(H,24,25,26)
InChIKeyZSNCKPLYEUNIMY-UHFFFAOYSA-N
MW428.40 g/mol
LogP3.58
Rot. Bonds3

About N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2-fluorobenzenesulfonamide

N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2-fluorobenzenesulfonamide (PubChem CID 122179518) has the molecular formula C20H11F3N4O2S and a molecular weight of 428.40 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2-fluorobenzenesulfonamide
PubChem CID122179518
Molecular FormulaC20H11F3N4O2S
Molecular Weight428.40 g/mol
Exact Mass428.06
IUPAC NameN-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F)c1ccccc1F
InChIInChI=1S/C20H11F3N4O2S/c21-15-7-8-17(27-30(28,29)18-4-2-1-3-16(18)22)19(23)14(15)6-5-12-9-13-11-25-26-20(13)24-10-12/h1-4,7-11,27H,(H,24,25,26)
InChIKeyZSNCKPLYEUNIMY-UHFFFAOYSA-N
XLogP3.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2-fluorobenzenesulfonamide (CID 122179518) is N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2-fluorobenzenesulfonamide is O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F)c1ccccc1F.
What is the InChIKey of N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2-fluorobenzenesulfonamide?
The InChIKey is ZSNCKPLYEUNIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N4O2S/c21-15-7-8-17(27-30(28,29)18-4-2-1-3-16(18)22)19(23)14(15)6-5-12-9-13-11-25-26-20(13)24-10-12/h1-4,7-11,27H,(H,24,25,26).
What are the key properties of N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2-fluorobenzenesulfonamide?
N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 428.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 122179518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).