N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-phenylpyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide

C25H22F2N4O4S — CID 155669890

About N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-phenylpyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide

N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-phenylpyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide (PubChem CID 155669890) has the molecular formula C25H22F2N4O4S and a molecular weight of 512.54 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-phenylpyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-phenylpyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 155669890
• Molecular Formula: C25H22F2N4O4S
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.13
• IUPAC Name: N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-phenylpyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(-c4ccccc4)cc23)c1F
• InChI: InChI=1S/C25H22F2N4O4S/c1-36(33,34)30-23-19(26)11-10-17(21(23)27)24(32)22-18-13-16(15-7-3-2-4-8-15)14-28-25(18)31(29-22)20-9-5-6-12-35-20/h2-4,7-8,10-11,13-14,20,30H,5-6,9,12H2,1H3
• InChIKey: JRTLDKQTSPKEHN-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-phenylpyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-phenylpyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide (CID 155669890) is N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-phenylpyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-phenylpyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-phenylpyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(-c4ccccc4)cc23)c1F.

What is the InChIKey of N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-phenylpyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide?

The InChIKey is JRTLDKQTSPKEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O4S/c1-36(33,34)30-23-19(26)11-10-17(21(23)27)24(32)22-18-13-16(15-7-3-2-4-8-15)14-28-25(18)31(29-22)20-9-5-6-12-35-20/h2-4,7-8,10-11,13-14,20,30H,5-6,9,12H2,1H3.

What are the key properties of N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-phenylpyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide?

N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-phenylpyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide has a molecular weight of 512.54 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-phenylpyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 155669890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).