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

C16H14F2N6O2S — CID 126606043

IUPAC[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-(methoxycarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILES[H]/N=C(\c1cnc2c(n1)c(C(=O)NOC)cn2SF)c1ccc(F)cc1NC
InChIInChI=1S/C16H14F2N6O2S/c1-20-11-5-8(17)3-4-9(11)13(19)12-6-21-15-14(22-12)10(7-24(15)27-18)16(25)23-26-2/h3-7,19-20H,1-2H3,(H,23,25)/b19-13-
InChIKeyNQDZGMVTLXHLHF-UYRXBGFRSA-N
MW392.39 g/mol
LogP2.70
Rot. Bonds6

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

[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-(methoxycarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (PubChem CID 126606043) has the molecular formula C16H14F2N6O2S and a molecular weight of 392.39 g/mol. Its IUPAC name is [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-(methoxycarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

Molecular Properties

Compound Name[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-(methoxycarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
PubChem CID126606043
Molecular FormulaC16H14F2N6O2S
Molecular Weight392.39 g/mol
Exact Mass392.09
IUPAC Name[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-(methoxycarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILES[H]/N=C(\c1cnc2c(n1)c(C(=O)NOC)cn2SF)c1ccc(F)cc1NC
InChIInChI=1S/C16H14F2N6O2S/c1-20-11-5-8(17)3-4-9(11)13(19)12-6-21-15-14(22-12)10(7-24(15)27-18)16(25)23-26-2/h3-7,19-20H,1-2H3,(H,23,25)/b19-13-
InChIKeyNQDZGMVTLXHLHF-UYRXBGFRSA-N
XLogP2.70
TPSA104.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 144540295
[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[(4-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 126605716
ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[[(2R)-3-fluoro-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 144540582
[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-4-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 144540365
[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-2-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 126605843
ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(3-methylsulfanyloxycyclobutyl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 144540417
[7-(1H-imidazol-2-ylcarbamoyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 144540400
ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 144540601
1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone
CID 126605934
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-propyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;methanol
CID 144540634
methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazine-7-carboxylate
CID 126606010
N-[1-(aminomethyl)cyclopropyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;ethane
CID 144540346

Frequently Asked Questions

What is the IUPAC name of [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-(methoxycarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The IUPAC name of [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-(methoxycarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (CID 126606043) is [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-(methoxycarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.
What is the SMILES notation for [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-(methoxycarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The canonical SMILES for [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-(methoxycarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is [H]/N=C(\c1cnc2c(n1)c(C(=O)NOC)cn2SF)c1ccc(F)cc1NC.
What is the InChIKey of [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-(methoxycarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The InChIKey is NQDZGMVTLXHLHF-UYRXBGFRSA-N. The full InChI is InChI=1S/C16H14F2N6O2S/c1-20-11-5-8(17)3-4-9(11)13(19)12-6-21-15-14(22-12)10(7-24(15)27-18)16(25)23-26-2/h3-7,19-20H,1-2H3,(H,23,25)/b19-13-.
What are the key properties of [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-(methoxycarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-(methoxycarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite has a molecular weight of 392.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-(methoxycarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is sourced from PubChem (CID 126606043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).