5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide

C20H14ClFN6O4S — CID 166889391

IUPAC5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc3[nH]nc(OC)c3c2)c1F
InChIInChI=1S/C20H14ClFN6O4S/c1-31-19-14-7-11(9-24-17(14)26-27-19)3-4-12-5-6-23-18(16(12)22)28-33(29,30)15-8-13(21)10-25-20(15)32-2/h5-10H,1-2H3,(H,23,28)(H,24,26,27)
InChIKeyACTVQBZRAIHCHM-UHFFFAOYSA-N
MW488.89 g/mol
LogP2.76
Rot. Bonds5

About 5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 166889391) has the molecular formula C20H14ClFN6O4S and a molecular weight of 488.89 g/mol. Its IUPAC name is 5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
PubChem CID166889391
Molecular FormulaC20H14ClFN6O4S
Molecular Weight488.89 g/mol
Exact Mass488.05
IUPAC Name5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc3[nH]nc(OC)c3c2)c1F
InChIInChI=1S/C20H14ClFN6O4S/c1-31-19-14-7-11(9-24-17(14)26-27-19)3-4-12-5-6-23-18(16(12)22)28-33(29,30)15-8-13(21)10-25-20(15)32-2/h5-10H,1-2H3,(H,23,28)(H,24,26,27)
InChIKeyACTVQBZRAIHCHM-UHFFFAOYSA-N
XLogP2.76
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.89
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide (CID 166889391) is 5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc3[nH]nc(OC)c3c2)c1F.
What is the InChIKey of 5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is ACTVQBZRAIHCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN6O4S/c1-31-19-14-7-11(9-24-17(14)26-27-19)3-4-12-5-6-23-18(16(12)22)28-33(29,30)15-8-13(21)10-25-20(15)32-2/h5-10H,1-2H3,(H,23,28)(H,24,26,27).
What are the key properties of 5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 488.89 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 166889391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).