[7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

C21H24F2N6OS — CID 126605561

IUPAC[7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILES[H]/N=C(\c1cnc2c(n1)c(C(=O)NC(C)C(C)(C)C)cn2SF)c1ccc(F)cc1NC
InChIInChI=1S/C21H24F2N6OS/c1-11(21(2,3)4)27-20(30)14-10-29(31-23)19-18(14)28-16(9-26-19)17(24)13-7-6-12(22)8-15(13)25-5/h6-11,24-25H,1-5H3,(H,27,30)/b24-17-
InChIKeyRLRJOUDRZPMYLH-ULJHMMPZSA-N
MW446.53 g/mol
LogP4.57
Rot. Bonds6

About [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

[7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (PubChem CID 126605561) has the molecular formula C21H24F2N6OS and a molecular weight of 446.53 g/mol. Its IUPAC name is [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

Molecular Properties

Compound Name[7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
PubChem CID126605561
Molecular FormulaC21H24F2N6OS
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name[7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILES[H]/N=C(\c1cnc2c(n1)c(C(=O)NC(C)C(C)(C)C)cn2SF)c1ccc(F)cc1NC
InChIInChI=1S/C21H24F2N6OS/c1-11(21(2,3)4)27-20(30)14-10-29(31-23)19-18(14)28-16(9-26-19)17(24)13-7-6-12(22)8-15(13)25-5/h6-11,24-25H,1-5H3,(H,27,30)/b24-17-
InChIKeyRLRJOUDRZPMYLH-ULJHMMPZSA-N
XLogP4.57
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The IUPAC name of [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (CID 126605561) is [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.
What is the SMILES notation for [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The canonical SMILES for [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is [H]/N=C(\c1cnc2c(n1)c(C(=O)NC(C)C(C)(C)C)cn2SF)c1ccc(F)cc1NC.
What is the InChIKey of [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The InChIKey is RLRJOUDRZPMYLH-ULJHMMPZSA-N. The full InChI is InChI=1S/C21H24F2N6OS/c1-11(21(2,3)4)27-20(30)14-10-29(31-23)19-18(14)28-16(9-26-19)17(24)13-7-6-12(22)8-15(13)25-5/h6-11,24-25H,1-5H3,(H,27,30)/b24-17-.
What are the key properties of [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
[7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite has a molecular weight of 446.53 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is sourced from PubChem (CID 126605561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).