N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide

C19H17BrF2N4O4S — CID 139369584

IUPACN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F
InChIInChI=1S/C19H17BrF2N4O4S/c1-31(28,29)25-17-13(21)6-5-11(15(17)22)18(27)16-12-8-10(20)9-23-19(12)26(24-16)14-4-2-3-7-30-14/h5-6,8-9,14,25H,2-4,7H2,1H3
InChIKeyFQXNHZJBHZYTBK-UHFFFAOYSA-N
MW515.34 g/mol
LogP3.77
Rot. Bonds5

About N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide

N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide (PubChem CID 139369584) has the molecular formula C19H17BrF2N4O4S and a molecular weight of 515.34 g/mol. Its IUPAC name is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide
PubChem CID139369584
Molecular FormulaC19H17BrF2N4O4S
Molecular Weight515.34 g/mol
Exact Mass514.01
IUPAC NameN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F
InChIInChI=1S/C19H17BrF2N4O4S/c1-31(28,29)25-17-13(21)6-5-11(15(17)22)18(27)16-12-8-10(20)9-23-19(12)26(24-16)14-4-2-3-7-30-14/h5-6,8-9,14,25H,2-4,7H2,1H3
InChIKeyFQXNHZJBHZYTBK-UHFFFAOYSA-N
XLogP3.77
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]methanesulfonamide?
The IUPAC name of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide (CID 139369584) is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide?
The canonical SMILES for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide is CS(=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]methanesulfonamide?
The InChIKey is FQXNHZJBHZYTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF2N4O4S/c1-31(28,29)25-17-13(21)6-5-11(15(17)22)18(27)16-12-8-10(20)9-23-19(12)26(24-16)14-4-2-3-7-30-14/h5-6,8-9,14,25H,2-4,7H2,1H3.
What are the key properties of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide?
N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide has a molecular weight of 515.34 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]methanesulfonamide is sourced from PubChem (CID 139369584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).