[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[2,6-difluoro-3-(phenylsulfamoylamino)phenyl]methanone

C24H20BrF2N5O4S — CID 139369541

IUPAC[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[2,6-difluoro-3-(phenylsulfamoylamino)phenyl]methanone
SMILESO=C(c1c(F)ccc(NS(=O)(=O)Nc2ccccc2)c1F)c1nn(C2CCCCO2)c2ncc(Br)cc12
InChIInChI=1S/C24H20BrF2N5O4S/c25-14-12-16-22(29-32(24(16)28-13-14)19-8-4-5-11-36-19)23(33)20-17(26)9-10-18(21(20)27)31-37(34,35)30-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,19,30-31H,4-5,8,11H2
InChIKeySNJWKZLAIJWZAD-UHFFFAOYSA-N
MW592.42 g/mol
LogP5.17
Rot. Bonds7

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

[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[2,6-difluoro-3-(phenylsulfamoylamino)phenyl]methanone (PubChem CID 139369541) has the molecular formula C24H20BrF2N5O4S and a molecular weight of 592.42 g/mol. Its IUPAC name is [5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[2,6-difluoro-3-(phenylsulfamoylamino)phenyl]methanone.

Molecular Properties

Compound Name[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[2,6-difluoro-3-(phenylsulfamoylamino)phenyl]methanone
PubChem CID139369541
Molecular FormulaC24H20BrF2N5O4S
Molecular Weight592.42 g/mol
Exact Mass591.04
IUPAC Name[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[2,6-difluoro-3-(phenylsulfamoylamino)phenyl]methanone
SMILESO=C(c1c(F)ccc(NS(=O)(=O)Nc2ccccc2)c1F)c1nn(C2CCCCO2)c2ncc(Br)cc12
InChIInChI=1S/C24H20BrF2N5O4S/c25-14-12-16-22(29-32(24(16)28-13-14)19-8-4-5-11-36-19)23(33)20-17(26)9-10-18(21(20)27)31-37(34,35)30-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,19,30-31H,4-5,8,11H2
InChIKeySNJWKZLAIJWZAD-UHFFFAOYSA-N
XLogP5.17
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.42
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}

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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]-[2,6-difluoro-3-(phenylsulfamoylamino)phenyl]methanone?
The IUPAC name of [5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[2,6-difluoro-3-(phenylsulfamoylamino)phenyl]methanone (CID 139369541) is [5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[2,6-difluoro-3-(phenylsulfamoylamino)phenyl]methanone.
What is the SMILES notation for [5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[2,6-difluoro-3-(phenylsulfamoylamino)phenyl]methanone?
The canonical SMILES for [5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[2,6-difluoro-3-(phenylsulfamoylamino)phenyl]methanone is O=C(c1c(F)ccc(NS(=O)(=O)Nc2ccccc2)c1F)c1nn(C2CCCCO2)c2ncc(Br)cc12.
What is the InChIKey of [5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[2,6-difluoro-3-(phenylsulfamoylamino)phenyl]methanone?
The InChIKey is SNJWKZLAIJWZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF2N5O4S/c25-14-12-16-22(29-32(24(16)28-13-14)19-8-4-5-11-36-19)23(33)20-17(26)9-10-18(21(20)27)31-37(34,35)30-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,19,30-31H,4-5,8,11H2.
What are the key properties of [5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[2,6-difluoro-3-(phenylsulfamoylamino)phenyl]methanone?
[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-[2,6-difluoro-3-(phenylsulfamoylamino)phenyl]methanone has a molecular weight of 592.42 g/mol, XLogP of 5.17, 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]-[2,6-difluoro-3-(phenylsulfamoylamino)phenyl]methanone is sourced from PubChem (CID 139369541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).