N-[2,4-difluoro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)phenyl]pyridine-3-sulfonamide

C19H11F2N5O2S — CID 122179525

IUPACN-[2,4-difluoro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)phenyl]pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(C#Cc2cnc3ccnn3c2)c1F)c1cccnc1
InChIInChI=1S/C19H11F2N5O2S/c20-16-5-6-17(25-29(27,28)14-2-1-8-22-11-14)19(21)15(16)4-3-13-10-23-18-7-9-24-26(18)12-13/h1-2,5-12,25H
InChIKeyCBGJZIAUYLUGFE-UHFFFAOYSA-N
MW411.39 g/mol
LogP2.60
Rot. Bonds3

About N-[2,4-difluoro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)phenyl]pyridine-3-sulfonamide

N-[2,4-difluoro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)phenyl]pyridine-3-sulfonamide (PubChem CID 122179525) has the molecular formula C19H11F2N5O2S and a molecular weight of 411.39 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)phenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)phenyl]pyridine-3-sulfonamide
PubChem CID122179525
Molecular FormulaC19H11F2N5O2S
Molecular Weight411.39 g/mol
Exact Mass411.06
IUPAC NameN-[2,4-difluoro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)phenyl]pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(C#Cc2cnc3ccnn3c2)c1F)c1cccnc1
InChIInChI=1S/C19H11F2N5O2S/c20-16-5-6-17(25-29(27,28)14-2-1-8-22-11-14)19(21)15(16)4-3-13-10-23-18-7-9-24-26(18)12-13/h1-2,5-12,25H
InChIKeyCBGJZIAUYLUGFE-UHFFFAOYSA-N
XLogP2.60
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
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-[2,4-difluoro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)phenyl]pyridine-3-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)phenyl]pyridine-3-sulfonamide (CID 122179525) is N-[2,4-difluoro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)phenyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)phenyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)phenyl]pyridine-3-sulfonamide is O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3ccnn3c2)c1F)c1cccnc1.
What is the InChIKey of N-[2,4-difluoro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)phenyl]pyridine-3-sulfonamide?
The InChIKey is CBGJZIAUYLUGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F2N5O2S/c20-16-5-6-17(25-29(27,28)14-2-1-8-22-11-14)19(21)15(16)4-3-13-10-23-18-7-9-24-26(18)12-13/h1-2,5-12,25H.
What are the key properties of N-[2,4-difluoro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)phenyl]pyridine-3-sulfonamide?
N-[2,4-difluoro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)phenyl]pyridine-3-sulfonamide has a molecular weight of 411.39 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)phenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 122179525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).