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

C22H15F2N5O2S — CID 122179529

IUPACN-[3-[2-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(C#Cc2cnc3n[nH]c(C4CC4)c3c2)c1F)c1cccnc1
InChIInChI=1S/C22H15F2N5O2S/c23-18-7-8-19(29-32(30,31)15-2-1-9-25-12-15)20(24)16(18)6-3-13-10-17-21(14-4-5-14)27-28-22(17)26-11-13/h1-2,7-12,14,29H,4-5H2,(H,26,27,28)
InChIKeyQHFQFWYLROSXCZ-UHFFFAOYSA-N
MW451.46 g/mol
LogP3.71
Rot. Bonds4

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

N-[3-[2-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide (PubChem CID 122179529) has the molecular formula C22H15F2N5O2S and a molecular weight of 451.46 g/mol. Its IUPAC name is N-[3-[2-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide
PubChem CID122179529
Molecular FormulaC22H15F2N5O2S
Molecular Weight451.46 g/mol
Exact Mass451.09
IUPAC NameN-[3-[2-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(C#Cc2cnc3n[nH]c(C4CC4)c3c2)c1F)c1cccnc1
InChIInChI=1S/C22H15F2N5O2S/c23-18-7-8-19(29-32(30,31)15-2-1-9-25-12-15)20(24)16(18)6-3-13-10-17-21(14-4-5-14)27-28-22(17)26-11-13/h1-2,7-12,14,29H,4-5H2,(H,26,27,28)
InChIKeyQHFQFWYLROSXCZ-UHFFFAOYSA-N
XLogP3.71
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide?
The IUPAC name of N-[3-[2-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide (CID 122179529) is N-[3-[2-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[2-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[3-[2-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide is O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3n[nH]c(C4CC4)c3c2)c1F)c1cccnc1.
What is the InChIKey of N-[3-[2-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide?
The InChIKey is QHFQFWYLROSXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N5O2S/c23-18-7-8-19(29-32(30,31)15-2-1-9-25-12-15)20(24)16(18)6-3-13-10-17-21(14-4-5-14)27-28-22(17)26-11-13/h1-2,7-12,14,29H,4-5H2,(H,26,27,28).
What are the key properties of N-[3-[2-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide?
N-[3-[2-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide has a molecular weight of 451.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 122179529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).