N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide;3,4-dihydro-2H-pyran

C₄₀H₃₈Br₂F₄N₈O₈S₂ — CID 158499929

About N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide;3,4-dihydro-2H-pyran

N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide;3,4-dihydro-2H-pyran (PubChem CID 158499929) has the molecular formula C₄₀H₃₈Br₂F₄N₈O₈S₂ and a molecular weight of 1058.73 g/mol. Its IUPAC name is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide;3,4-dihydro-2H-pyran.

Molecular Properties

• Compound Name: N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide;3,4-dihydro-2H-pyran
• PubChem CID: 158499929
• Molecular Formula: C₄₀H₃₈Br₂F₄N₈O₈S₂
• Molecular Weight: 1058.73 g/mol
• Exact Mass: 1056.06
• IUPAC Name: N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide;3,4-dihydro-2H-pyran
• SMILES: C1=COCCC1.CCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(Br)cc23)c1F.CCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F
• InChI: InChI=1S/C20H19BrF2N4O4S.C15H11BrF2N4O3S.C5H8O/c1-2-32(29,30)26-18-14(22)7-6-12(16(18)23)19(28)17-13-9-11(21)10-24-20(13)27(25-17)15-5-3-4-8-31-15;1-2-26(24,25)22-13-10(17)4-3-8(11(13)18)14(23)12-9-5-7(16)6-19-15(9)21-20-12;1-2-4-6-5-3-1/h6-7,9-10,15,26H,2-5,8H2,1H3;3-6,22H,2H2,1H3,(H,19,20,21);2,4H,1,3,5H2
• InChIKey: HJTMJPMMAHCEPL-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 217.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.73
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide;3,4-dihydro-2H-pyran?

The IUPAC name of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide;3,4-dihydro-2H-pyran (CID 158499929) is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide;3,4-dihydro-2H-pyran.

What is the SMILES notation for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide;3,4-dihydro-2H-pyran?

The canonical SMILES for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide;3,4-dihydro-2H-pyran is C1=COCCC1.CCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(Br)cc23)c1F.CCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F.

What is the InChIKey of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide;3,4-dihydro-2H-pyran?

The InChIKey is HJTMJPMMAHCEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF2N4O4S.C15H11BrF2N4O3S.C5H8O/c1-2-32(29,30)26-18-14(22)7-6-12(16(18)23)19(28)17-13-9-11(21)10-24-20(13)27(25-17)15-5-3-4-8-31-15;1-2-26(24,25)22-13-10(17)4-3-8(11(13)18)14(23)12-9-5-7(16)6-19-15(9)21-20-12;1-2-4-6-5-3-1/h6-7,9-10,15,26H,2-5,8H2,1H3;3-6,22H,2H2,1H3,(H,19,20,21);2,4H,1,3,5H2.

What are the key properties of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide;3,4-dihydro-2H-pyran?

N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide;3,4-dihydro-2H-pyran has a molecular weight of 1058.73 g/mol, XLogP of 8.47, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide;3,4-dihydro-2H-pyran is sourced from PubChem (CID 158499929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158499929 — identifiers, structure, computed properties (public domain)

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