[2-bromo-7-[[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

C12H14BrFN4O2S — CID 126605844

IUPAC[2-bromo-7-[[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILESC[C@@H](NC(=O)c1cn(SF)c2ncc(Br)nc12)C(C)(C)O
InChIInChI=1S/C12H14BrFN4O2S/c1-6(12(2,3)20)16-11(19)7-5-18(21-14)10-9(7)17-8(13)4-15-10/h4-6,20H,1-3H3,(H,16,19)/t6-/m1/s1
InChIKeyGIICXFFLLCYVEA-ZCFIWIBFSA-N
MW377.24 g/mol
LogP2.46
Rot. Bonds4

About [2-bromo-7-[[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

[2-bromo-7-[[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (PubChem CID 126605844) has the molecular formula C12H14BrFN4O2S and a molecular weight of 377.24 g/mol. Its IUPAC name is [2-bromo-7-[[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

Molecular Properties

Compound Name[2-bromo-7-[[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
PubChem CID126605844
Molecular FormulaC12H14BrFN4O2S
Molecular Weight377.24 g/mol
Exact Mass376.00
IUPAC Name[2-bromo-7-[[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILESC[C@@H](NC(=O)c1cn(SF)c2ncc(Br)nc12)C(C)(C)O
InChIInChI=1S/C12H14BrFN4O2S/c1-6(12(2,3)20)16-11(19)7-5-18(21-14)10-9(7)17-8(13)4-15-10/h4-6,20H,1-3H3,(H,16,19)/t6-/m1/s1
InChIKeyGIICXFFLLCYVEA-ZCFIWIBFSA-N
XLogP2.46
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-7-[[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The IUPAC name of [2-bromo-7-[[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (CID 126605844) is [2-bromo-7-[[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.
What is the SMILES notation for [2-bromo-7-[[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The canonical SMILES for [2-bromo-7-[[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is C[C@@H](NC(=O)c1cn(SF)c2ncc(Br)nc12)C(C)(C)O.
What is the InChIKey of [2-bromo-7-[[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The InChIKey is GIICXFFLLCYVEA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H14BrFN4O2S/c1-6(12(2,3)20)16-11(19)7-5-18(21-14)10-9(7)17-8(13)4-15-10/h4-6,20H,1-3H3,(H,16,19)/t6-/m1/s1.
What are the key properties of [2-bromo-7-[[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
[2-bromo-7-[[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite has a molecular weight of 377.24 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-7-[[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is sourced from PubChem (CID 126605844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).