5-chloro-N-[3-fluoro-4-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-2-pyridinyl]-2-methoxypyridine-3-sulfonamide

C19H12ClFN6O3S — CID 166888939

IUPAC5-chloro-N-[3-fluoro-4-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnn3cccnc23)c1F
InChIInChI=1S/C19H12ClFN6O3S/c1-30-19-15(9-14(20)11-24-19)31(28,29)26-17-16(21)12(5-7-22-17)3-4-13-10-25-27-8-2-6-23-18(13)27/h2,5-11H,1H3,(H,22,26)
InChIKeyPWUGOZGKWUUJNO-UHFFFAOYSA-N
MW458.86 g/mol
LogP2.52
Rot. Bonds4

About 5-chloro-N-[3-fluoro-4-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-2-pyridinyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[3-fluoro-4-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-2-pyridinyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 166888939) has the molecular formula C19H12ClFN6O3S and a molecular weight of 458.86 g/mol. Its IUPAC name is 5-chloro-N-[3-fluoro-4-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-2-pyridinyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-fluoro-4-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
PubChem CID166888939
Molecular FormulaC19H12ClFN6O3S
Molecular Weight458.86 g/mol
Exact Mass458.04
IUPAC Name5-chloro-N-[3-fluoro-4-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnn3cccnc23)c1F
InChIInChI=1S/C19H12ClFN6O3S/c1-30-19-15(9-14(20)11-24-19)31(28,29)26-17-16(21)12(5-7-22-17)3-4-13-10-25-27-8-2-6-23-18(13)27/h2,5-11H,1H3,(H,22,26)
InChIKeyPWUGOZGKWUUJNO-UHFFFAOYSA-N
XLogP2.52
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-chloro-N-[3-fluoro-4-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[3-fluoro-4-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-2-pyridinyl]-2-methoxypyridine-3-sulfonamide (CID 166888939) is 5-chloro-N-[3-fluoro-4-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-2-pyridinyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-fluoro-4-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-fluoro-4-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-2-pyridinyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnn3cccnc23)c1F.
What is the InChIKey of 5-chloro-N-[3-fluoro-4-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is PWUGOZGKWUUJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN6O3S/c1-30-19-15(9-14(20)11-24-19)31(28,29)26-17-16(21)12(5-7-22-17)3-4-13-10-25-27-8-2-6-23-18(13)27/h2,5-11H,1H3,(H,22,26).
What are the key properties of 5-chloro-N-[3-fluoro-4-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[3-fluoro-4-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-2-pyridinyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 458.86 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-fluoro-4-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-2-pyridinyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 166888939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).