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

C20H13F2N5O3S — CID 122179526

IUPACN-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]pyridine-3-sulfonamide
SMILESCOc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccnc4)c3F)cc12
InChIInChI=1S/C20H13F2N5O3S/c1-30-20-15-9-12(10-24-19(15)25-26-20)4-5-14-16(21)6-7-17(18(14)22)27-31(28,29)13-3-2-8-23-11-13/h2-3,6-11,27H,1H3,(H,24,25,26)
InChIKeyXFXIISXNIPIZIZ-UHFFFAOYSA-N
MW441.42 g/mol
LogP2.84
Rot. Bonds4

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

N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]pyridine-3-sulfonamide (PubChem CID 122179526) has the molecular formula C20H13F2N5O3S and a molecular weight of 441.42 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]pyridine-3-sulfonamide
PubChem CID122179526
Molecular FormulaC20H13F2N5O3S
Molecular Weight441.42 g/mol
Exact Mass441.07
IUPAC NameN-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]pyridine-3-sulfonamide
SMILESCOc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccnc4)c3F)cc12
InChIInChI=1S/C20H13F2N5O3S/c1-30-20-15-9-12(10-24-19(15)25-26-20)4-5-14-16(21)6-7-17(18(14)22)27-31(28,29)13-3-2-8-23-11-13/h2-3,6-11,27H,1H3,(H,24,25,26)
InChIKeyXFXIISXNIPIZIZ-UHFFFAOYSA-N
XLogP2.84
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]pyridine-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]pyridine-3-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]pyridine-3-sulfonamide (CID 122179526) is N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]pyridine-3-sulfonamide is COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccnc4)c3F)cc12.
What is the InChIKey of N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]pyridine-3-sulfonamide?
The InChIKey is XFXIISXNIPIZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N5O3S/c1-30-20-15-9-12(10-24-19(15)25-26-20)4-5-14-16(21)6-7-17(18(14)22)27-31(28,29)13-3-2-8-23-11-13/h2-3,6-11,27H,1H3,(H,24,25,26).
What are the key properties of N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]pyridine-3-sulfonamide?
N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]pyridine-3-sulfonamide has a molecular weight of 441.42 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 122179526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).