5-bromo-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-N-methylpyridine-3-sulfonamide

C20H12BrF2N5O2S — CID 138675917

About 5-bromo-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-N-methylpyridine-3-sulfonamide

5-bromo-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-N-methylpyridine-3-sulfonamide (PubChem CID 138675917) has the molecular formula C20H12BrF2N5O2S and a molecular weight of 504.32 g/mol. Its IUPAC name is 5-bromo-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-N-methylpyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 5-bromo-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-N-methylpyridine-3-sulfonamide
• PubChem CID: 138675917
• Molecular Formula: C20H12BrF2N5O2S
• Molecular Weight: 504.32 g/mol
• Exact Mass: 502.99
• IUPAC Name: 5-bromo-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-N-methylpyridine-3-sulfonamide
• SMILES: CN(c1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F)S(=O)(=O)c1cncc(Br)c1
• InChI: InChI=1S/C20H12BrF2N5O2S/c1-28(31(29,30)15-7-14(21)10-24-11-15)18-5-4-17(22)16(19(18)23)3-2-12-6-13-9-26-27-20(13)25-8-12/h4-11H,1H3,(H,25,26,27)
• InChIKey: MSDGUKLBHMGTDO-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.32
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-N-methylpyridine-3-sulfonamide?

The IUPAC name of 5-bromo-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-N-methylpyridine-3-sulfonamide (CID 138675917) is 5-bromo-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-N-methylpyridine-3-sulfonamide.

What is the SMILES notation for 5-bromo-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-N-methylpyridine-3-sulfonamide?

The canonical SMILES for 5-bromo-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-N-methylpyridine-3-sulfonamide is CN(c1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F)S(=O)(=O)c1cncc(Br)c1.

What is the InChIKey of 5-bromo-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-N-methylpyridine-3-sulfonamide?

The InChIKey is MSDGUKLBHMGTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF2N5O2S/c1-28(31(29,30)15-7-14(21)10-24-11-15)18-5-4-17(22)16(19(18)23)3-2-12-6-13-9-26-27-20(13)25-8-12/h4-11H,1H3,(H,25,26,27).

What are the key properties of 5-bromo-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-N-methylpyridine-3-sulfonamide?

5-bromo-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-N-methylpyridine-3-sulfonamide has a molecular weight of 504.32 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 138675917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).