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

C14H9BrF2N4O3S — CID 139369620

IUPACN-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(Br)cc23)c1F
InChIInChI=1S/C14H9BrF2N4O3S/c1-25(23,24)21-12-9(16)3-2-7(10(12)17)13(22)11-8-4-6(15)5-18-14(8)20-19-11/h2-5,21H,1H3,(H,18,19,20)
InChIKeyUGCJVIUDPHGCKS-UHFFFAOYSA-N
MW431.22 g/mol
LogP2.60
Rot. Bonds4

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

N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide (PubChem CID 139369620) has the molecular formula C14H9BrF2N4O3S and a molecular weight of 431.22 g/mol. Its IUPAC name is N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide
PubChem CID139369620
Molecular FormulaC14H9BrF2N4O3S
Molecular Weight431.22 g/mol
Exact Mass429.95
IUPAC NameN-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(Br)cc23)c1F
InChIInChI=1S/C14H9BrF2N4O3S/c1-25(23,24)21-12-9(16)3-2-7(10(12)17)13(22)11-8-4-6(15)5-18-14(8)20-19-11/h2-5,21H,1H3,(H,18,19,20)
InChIKeyUGCJVIUDPHGCKS-UHFFFAOYSA-N
XLogP2.60
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.22
LogP ≤ 52.60
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]methanesulfonamide?
The IUPAC name of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide (CID 139369620) is N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide?
The canonical SMILES for N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide is CS(=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]methanesulfonamide?
The InChIKey is UGCJVIUDPHGCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N4O3S/c1-25(23,24)21-12-9(16)3-2-7(10(12)17)13(22)11-8-4-6(15)5-18-14(8)20-19-11/h2-5,21H,1H3,(H,18,19,20).
What are the key properties of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide?
N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide has a molecular weight of 431.22 g/mol, XLogP of 2.60, 4 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]methanesulfonamide is sourced from PubChem (CID 139369620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).