[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[3-(ethylsulfamoylamino)-2,6-difluorophenyl]methanone

C20H20BrF2N5O4S — CID 139369539

IUPAC[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[3-(ethylsulfamoylamino)-2,6-difluorophenyl]methanone
SMILESCCNS(=O)(=O)Nc1ccc(F)c(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F
InChIInChI=1S/C20H20BrF2N5O4S/c1-2-25-33(30,31)27-14-7-6-13(22)16(17(14)23)19(29)18-12-9-11(21)10-24-20(12)28(26-18)15-5-3-4-8-32-15/h6-7,9-10,15,25,27H,2-5,8H2,1H3
InChIKeyRWJCGNAXDUXZIW-UHFFFAOYSA-N
MW544.38 g/mol
LogP3.67
Rot. Bonds7

About [5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[3-(ethylsulfamoylamino)-2,6-difluorophenyl]methanone

[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[3-(ethylsulfamoylamino)-2,6-difluorophenyl]methanone (PubChem CID 139369539) has the molecular formula C20H20BrF2N5O4S and a molecular weight of 544.38 g/mol. Its IUPAC name is [5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[3-(ethylsulfamoylamino)-2,6-difluorophenyl]methanone.

Molecular Properties

Compound Name[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[3-(ethylsulfamoylamino)-2,6-difluorophenyl]methanone
PubChem CID139369539
Molecular FormulaC20H20BrF2N5O4S
Molecular Weight544.38 g/mol
Exact Mass543.04
IUPAC Name[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[3-(ethylsulfamoylamino)-2,6-difluorophenyl]methanone
SMILESCCNS(=O)(=O)Nc1ccc(F)c(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F
InChIInChI=1S/C20H20BrF2N5O4S/c1-2-25-33(30,31)27-14-7-6-13(22)16(17(14)23)19(29)18-12-9-11(21)10-24-20(12)28(26-18)15-5-3-4-8-32-15/h6-7,9-10,15,25,27H,2-5,8H2,1H3
InChIKeyRWJCGNAXDUXZIW-UHFFFAOYSA-N
XLogP3.67
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[3-(ethylsulfamoylamino)-2,6-difluorophenyl]methanone?
The IUPAC name of [5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[3-(ethylsulfamoylamino)-2,6-difluorophenyl]methanone (CID 139369539) is [5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[3-(ethylsulfamoylamino)-2,6-difluorophenyl]methanone.
What is the SMILES notation for [5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[3-(ethylsulfamoylamino)-2,6-difluorophenyl]methanone?
The canonical SMILES for [5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[3-(ethylsulfamoylamino)-2,6-difluorophenyl]methanone is CCNS(=O)(=O)Nc1ccc(F)c(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F.
What is the InChIKey of [5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[3-(ethylsulfamoylamino)-2,6-difluorophenyl]methanone?
The InChIKey is RWJCGNAXDUXZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF2N5O4S/c1-2-25-33(30,31)27-14-7-6-13(22)16(17(14)23)19(29)18-12-9-11(21)10-24-20(12)28(26-18)15-5-3-4-8-32-15/h6-7,9-10,15,25,27H,2-5,8H2,1H3.
What are the key properties of [5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[3-(ethylsulfamoylamino)-2,6-difluorophenyl]methanone?
[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[3-(ethylsulfamoylamino)-2,6-difluorophenyl]methanone has a molecular weight of 544.38 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[3-(ethylsulfamoylamino)-2,6-difluorophenyl]methanone is sourced from PubChem (CID 139369539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).