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

C21H15F2N5O3S — CID 122179527

IUPACN-[3-[2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide
SMILESCCOc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccnc4)c3F)cc12
InChIInChI=1S/C21H15F2N5O3S/c1-2-31-21-16-10-13(11-25-20(16)26-27-21)5-6-15-17(22)7-8-18(19(15)23)28-32(29,30)14-4-3-9-24-12-14/h3-4,7-12,28H,2H2,1H3,(H,25,26,27)
InChIKeyPNHLZOKSEBWVOX-UHFFFAOYSA-N
MW455.45 g/mol
LogP3.23
Rot. Bonds5

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

N-[3-[2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide (PubChem CID 122179527) has the molecular formula C21H15F2N5O3S and a molecular weight of 455.45 g/mol. Its IUPAC name is N-[3-[2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide
PubChem CID122179527
Molecular FormulaC21H15F2N5O3S
Molecular Weight455.45 g/mol
Exact Mass455.09
IUPAC NameN-[3-[2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide
SMILESCCOc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccnc4)c3F)cc12
InChIInChI=1S/C21H15F2N5O3S/c1-2-31-21-16-10-13(11-25-20(16)26-27-21)5-6-15-17(22)7-8-18(19(15)23)28-32(29,30)14-4-3-9-24-12-14/h3-4,7-12,28H,2H2,1H3,(H,25,26,27)
InChIKeyPNHLZOKSEBWVOX-UHFFFAOYSA-N
XLogP3.23
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide?
The IUPAC name of N-[3-[2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide (CID 122179527) is N-[3-[2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[3-[2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide is CCOc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccnc4)c3F)cc12.
What is the InChIKey of N-[3-[2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide?
The InChIKey is PNHLZOKSEBWVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O3S/c1-2-31-21-16-10-13(11-25-20(16)26-27-21)5-6-15-17(22)7-8-18(19(15)23)28-32(29,30)14-4-3-9-24-12-14/h3-4,7-12,28H,2H2,1H3,(H,25,26,27).
What are the key properties of N-[3-[2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide?
N-[3-[2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide has a molecular weight of 455.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 122179527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).