[2-bromo-7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane

C16H18BrFN6O2S — CID 144540323

IUPAC[2-bromo-7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane
SMILESCC.C[C@@H](NC(=O)c1cn(SF)c2ncc(Br)nc12)C(=O)N1CC(C#N)C1
InChIInChI=1S/C14H12BrFN6O2S.C2H6/c1-7(14(24)21-4-8(2-17)5-21)19-13(23)9-6-22(25-16)12-11(9)20-10(15)3-18-12;1-2/h3,6-8H,4-5H2,1H3,(H,19,23);1-2H3/t7-;/m1./s1
InChIKeyOZNMDQGTLGNAQO-OGFXRTJISA-N
MW457.33 g/mol
LogP2.70
Rot. Bonds4

About [2-bromo-7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane

[2-bromo-7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane (PubChem CID 144540323) has the molecular formula C16H18BrFN6O2S and a molecular weight of 457.33 g/mol. Its IUPAC name is [2-bromo-7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane.

Molecular Properties

Compound Name[2-bromo-7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane
PubChem CID144540323
Molecular FormulaC16H18BrFN6O2S
Molecular Weight457.33 g/mol
Exact Mass456.04
IUPAC Name[2-bromo-7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane
SMILESCC.C[C@@H](NC(=O)c1cn(SF)c2ncc(Br)nc12)C(=O)N1CC(C#N)C1
InChIInChI=1S/C14H12BrFN6O2S.C2H6/c1-7(14(24)21-4-8(2-17)5-21)19-13(23)9-6-22(25-16)12-11(9)20-10(15)3-18-12;1-2/h3,6-8H,4-5H2,1H3,(H,19,23);1-2H3/t7-;/m1./s1
InChIKeyOZNMDQGTLGNAQO-OGFXRTJISA-N
XLogP2.70
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-bromo-7-[[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 126605844
[2-(6-chloro-1-methylindol-3-yl)-7-(propan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylazetidine-3-carbonitrile
CID 144540472
2-bromo-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;6-fluoro-1-methyl-3-methylsulfanylimidazo[1,5-a]pyridine
CID 158656869
[7-[[2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamoyl]-2-(5,6-dichloroindazol-1-yl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 126605936
[2-(5-chloroindazol-1-yl)-7-[[(1S)-1-cyclopropylethyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylpiperidine-4-carbonitrile
CID 144540259
2-(6-chloro-1-methylindol-3-yl)-N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 78050651
2-(6-chloro-1H-indol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71288848
(2-bromo-7-formylpyrrolo[2,3-b]pyrazin-5-yl) thiohypofluorite
CID 143854039
1-[(2R)-2-aminopropanoyl]azetidine-3-carbonitrile;azetidine-3-carbonitrile;N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;hydrochloride
CID 159722778
N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[6-fluoro-3-(hydroxymethyl)imidazo[1,5-a]pyridin-1-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[6-fluoro-3-(hydroxymethyl)imidazo[1,5-a]pyridin-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 157112636
N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[2-(methylamino)-4-(trifluoromethyl)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123994796
N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpyrazolo[4,3-b]pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 78050642

Frequently Asked Questions

What is the IUPAC name of [2-bromo-7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane?
The IUPAC name of [2-bromo-7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane (CID 144540323) is [2-bromo-7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane.
What is the SMILES notation for [2-bromo-7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane?
The canonical SMILES for [2-bromo-7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane is CC.C[C@@H](NC(=O)c1cn(SF)c2ncc(Br)nc12)C(=O)N1CC(C#N)C1.
What is the InChIKey of [2-bromo-7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane?
The InChIKey is OZNMDQGTLGNAQO-OGFXRTJISA-N. The full InChI is InChI=1S/C14H12BrFN6O2S.C2H6/c1-7(14(24)21-4-8(2-17)5-21)19-13(23)9-6-22(25-16)12-11(9)20-10(15)3-18-12;1-2/h3,6-8H,4-5H2,1H3,(H,19,23);1-2H3/t7-;/m1./s1.
What are the key properties of [2-bromo-7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane?
[2-bromo-7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane has a molecular weight of 457.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane is sourced from PubChem (CID 144540323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).