[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-2-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

C20H17F2N7O2S — CID 126605843

IUPAC[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-2-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILES[H]/N=C(\c1cnc2c(n1)c(C(=O)NC(C)c1ncco1)cn2SF)c1ccc(F)cc1NC
InChIInChI=1S/C20H17F2N7O2S/c1-10(20-25-5-6-31-20)27-19(30)13-9-29(32-22)18-17(13)28-15(8-26-18)16(23)12-4-3-11(21)7-14(12)24-2/h3-10,23-24H,1-2H3,(H,27,30)/b23-16-
InChIKeyGMFJDIUERFSGFU-KQWNVCNZSA-N
MW457.47 g/mol
LogP3.89
Rot. Bonds7

About [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-2-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-2-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (PubChem CID 126605843) has the molecular formula C20H17F2N7O2S and a molecular weight of 457.47 g/mol. Its IUPAC name is [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-2-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

Molecular Properties

Compound Name[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-2-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
PubChem CID126605843
Molecular FormulaC20H17F2N7O2S
Molecular Weight457.47 g/mol
Exact Mass457.11
IUPAC Name[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-2-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILES[H]/N=C(\c1cnc2c(n1)c(C(=O)NC(C)c1ncco1)cn2SF)c1ccc(F)cc1NC
InChIInChI=1S/C20H17F2N7O2S/c1-10(20-25-5-6-31-20)27-19(30)13-9-29(32-22)18-17(13)28-15(8-26-18)16(23)12-4-3-11(21)7-14(12)24-2/h3-10,23-24H,1-2H3,(H,27,30)/b23-16-
InChIKeyGMFJDIUERFSGFU-KQWNVCNZSA-N
XLogP3.89
TPSA121.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-2-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-2-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The IUPAC name of [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-2-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (CID 126605843) is [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-2-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.
What is the SMILES notation for [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-2-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The canonical SMILES for [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-2-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is [H]/N=C(\c1cnc2c(n1)c(C(=O)NC(C)c1ncco1)cn2SF)c1ccc(F)cc1NC.
What is the InChIKey of [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-2-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The InChIKey is GMFJDIUERFSGFU-KQWNVCNZSA-N. The full InChI is InChI=1S/C20H17F2N7O2S/c1-10(20-25-5-6-31-20)27-19(30)13-9-29(32-22)18-17(13)28-15(8-26-18)16(23)12-4-3-11(21)7-14(12)24-2/h3-10,23-24H,1-2H3,(H,27,30)/b23-16-.
What are the key properties of [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-2-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-2-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite has a molecular weight of 457.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-2-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is sourced from PubChem (CID 126605843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).