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

C20H14ClFN6O3S — CID 166889265

IUPAC5-chloro-N-[3-fluoro-4-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc3n[nH]c(C)c3c2)c1F
InChIInChI=1S/C20H14ClFN6O3S/c1-11-15-7-12(9-24-18(15)27-26-11)3-4-13-5-6-23-19(17(13)22)28-32(29,30)16-8-14(21)10-25-20(16)31-2/h5-10H,1-2H3,(H,23,28)(H,24,26,27)
InChIKeyYUSGFBHQZDLMKX-UHFFFAOYSA-N
MW472.89 g/mol
LogP3.06
Rot. Bonds4

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

5-chloro-N-[3-fluoro-4-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 166889265) has the molecular formula C20H14ClFN6O3S and a molecular weight of 472.89 g/mol. Its IUPAC name is 5-chloro-N-[3-fluoro-4-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-fluoro-4-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
PubChem CID166889265
Molecular FormulaC20H14ClFN6O3S
Molecular Weight472.89 g/mol
Exact Mass472.05
IUPAC Name5-chloro-N-[3-fluoro-4-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc3n[nH]c(C)c3c2)c1F
InChIInChI=1S/C20H14ClFN6O3S/c1-11-15-7-12(9-24-18(15)27-26-11)3-4-13-5-6-23-19(17(13)22)28-32(29,30)16-8-14(21)10-25-20(16)31-2/h5-10H,1-2H3,(H,23,28)(H,24,26,27)
InChIKeyYUSGFBHQZDLMKX-UHFFFAOYSA-N
XLogP3.06
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.89
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[3-fluoro-4-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide (CID 166889265) is 5-chloro-N-[3-fluoro-4-[2-(3-methyl-2H-pyrazolo[3,4-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-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-fluoro-4-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc3n[nH]c(C)c3c2)c1F.
What is the InChIKey of 5-chloro-N-[3-fluoro-4-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is YUSGFBHQZDLMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN6O3S/c1-11-15-7-12(9-24-18(15)27-26-11)3-4-13-5-6-23-19(17(13)22)28-32(29,30)16-8-14(21)10-25-20(16)31-2/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-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[3-fluoro-4-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 472.89 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-fluoro-4-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 166889265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).