N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide

C16H13BrF2N4O3S — CID 139372115

IUPACN-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(Br)cc23)c1F
InChIInChI=1S/C16H13BrF2N4O3S/c1-2-5-27(25,26)23-14-11(18)4-3-9(12(14)19)15(24)13-10-6-8(17)7-20-16(10)22-21-13/h3-4,6-7,23H,2,5H2,1H3,(H,20,21,22)
InChIKeyOJJWHKUDFSBSRU-UHFFFAOYSA-N
MW459.27 g/mol
LogP3.38
Rot. Bonds6

About N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide

N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide (PubChem CID 139372115) has the molecular formula C16H13BrF2N4O3S and a molecular weight of 459.27 g/mol. Its IUPAC name is N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide
PubChem CID139372115
Molecular FormulaC16H13BrF2N4O3S
Molecular Weight459.27 g/mol
Exact Mass457.99
IUPAC NameN-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(Br)cc23)c1F
InChIInChI=1S/C16H13BrF2N4O3S/c1-2-5-27(25,26)23-14-11(18)4-3-9(12(14)19)15(24)13-10-6-8(17)7-20-16(10)22-21-13/h3-4,6-7,23H,2,5H2,1H3,(H,20,21,22)
InChIKeyOJJWHKUDFSBSRU-UHFFFAOYSA-N
XLogP3.38
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.27
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide (CID 139372115) is N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(Br)cc23)c1F.
What is the InChIKey of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide?
The InChIKey is OJJWHKUDFSBSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N4O3S/c1-2-5-27(25,26)23-14-11(18)4-3-9(12(14)19)15(24)13-10-6-8(17)7-20-16(10)22-21-13/h3-4,6-7,23H,2,5H2,1H3,(H,20,21,22).
What are the key properties of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide?
N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide has a molecular weight of 459.27 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 139372115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).