2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid

C15H11F2N5O2S — CID 144540295

IUPAC2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILES[H]/N=C(\c1cnc2c(n1)c(C(=O)O)cn2SF)c1ccc(F)cc1NC
InChIInChI=1S/C15H11F2N5O2S/c1-19-10-4-7(16)2-3-8(10)12(18)11-5-20-14-13(21-11)9(15(23)24)6-22(14)25-17/h2-6,18-19H,1H3,(H,23,24)/b18-12-
InChIKeyZDVFNKASVDNTSO-PDGQHHTCSA-N
MW363.35 g/mol
LogP3.11
Rot. Bonds5

About 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 144540295) has the molecular formula C15H11F2N5O2S and a molecular weight of 363.35 g/mol. Its IUPAC name is 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID144540295
Molecular FormulaC15H11F2N5O2S
Molecular Weight363.35 g/mol
Exact Mass363.06
IUPAC Name2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILES[H]/N=C(\c1cnc2c(n1)c(C(=O)O)cn2SF)c1ccc(F)cc1NC
InChIInChI=1S/C15H11F2N5O2S/c1-19-10-4-7(16)2-3-8(10)12(18)11-5-20-14-13(21-11)9(15(23)24)6-22(14)25-17/h2-6,18-19H,1H3,(H,23,24)/b18-12-
InChIKeyZDVFNKASVDNTSO-PDGQHHTCSA-N
XLogP3.11
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-(methoxycarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 126606043
[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
ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 144540601
[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-7-[[(3S)-3-hydroxybutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 126605691
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
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-(1,2-oxazol-5-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605563
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]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 144540295) is 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid is [H]/N=C(\c1cnc2c(n1)c(C(=O)O)cn2SF)c1ccc(F)cc1NC.
What is the InChIKey of 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is ZDVFNKASVDNTSO-PDGQHHTCSA-N. The full InChI is InChI=1S/C15H11F2N5O2S/c1-19-10-4-7(16)2-3-8(10)12(18)11-5-20-14-13(21-11)9(15(23)24)6-22(14)25-17/h2-6,18-19H,1H3,(H,23,24)/b18-12-.
What are the key properties of 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 363.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 144540295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).