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

C24H30F2N6O2S2 — CID 144540417

IUPACethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(3-methylsulfanyloxycyclobutyl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILESCC.[H]/N=C(\c1cnc2c(n1)c(C(=O)NC(C)C1CC(OSC)C1)cn2SF)c1ccc(F)cc1NC
InChIInChI=1S/C22H24F2N6O2S2.C2H6/c1-11(12-6-14(7-12)32-33-3)28-22(31)16-10-30(34-24)21-20(16)29-18(9-27-21)19(25)15-5-4-13(23)8-17(15)26-2;1-2/h4-5,8-12,14,25-26H,6-7H2,1-3H3,(H,28,31);1-2H3/b25-19-;
InChIKeyCNQAYIWVRLIZRW-VQFXXQHUSA-N
MW536.67 g/mol
LogP5.63
Rot. Bonds9

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

ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(3-methylsulfanyloxycyclobutyl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (PubChem CID 144540417) has the molecular formula C24H30F2N6O2S2 and a molecular weight of 536.67 g/mol. Its IUPAC name is ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(3-methylsulfanyloxycyclobutyl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

Molecular Properties

Compound Nameethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(3-methylsulfanyloxycyclobutyl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
PubChem CID144540417
Molecular FormulaC24H30F2N6O2S2
Molecular Weight536.67 g/mol
Exact Mass536.18
IUPAC Nameethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(3-methylsulfanyloxycyclobutyl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILESCC.[H]/N=C(\c1cnc2c(n1)c(C(=O)NC(C)C1CC(OSC)C1)cn2SF)c1ccc(F)cc1NC
InChIInChI=1S/C22H24F2N6O2S2.C2H6/c1-11(12-6-14(7-12)32-33-3)28-22(31)16-10-30(34-24)21-20(16)29-18(9-27-21)19(25)15-5-4-13(23)8-17(15)26-2;1-2/h4-5,8-12,14,25-26H,6-7H2,1-3H3,(H,28,31);1-2H3/b25-19-;
InChIKeyCNQAYIWVRLIZRW-VQFXXQHUSA-N
XLogP5.63
TPSA104.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(3-methylsulfanyloxycyclobutyl)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

Related Compounds

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-[(4-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 126605716
[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-[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
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5-fluorosulfanylpyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 144540295
[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-7-[[(3S)-3-hydroxybutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 126605691
[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-[1-(1,2-oxazol-5-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605563
N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605596

Frequently Asked Questions

What is the IUPAC name of ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(3-methylsulfanyloxycyclobutyl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The IUPAC name of ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(3-methylsulfanyloxycyclobutyl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (CID 144540417) is ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(3-methylsulfanyloxycyclobutyl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.
What is the SMILES notation for ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(3-methylsulfanyloxycyclobutyl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The canonical SMILES for ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(3-methylsulfanyloxycyclobutyl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is CC.[H]/N=C(\c1cnc2c(n1)c(C(=O)NC(C)C1CC(OSC)C1)cn2SF)c1ccc(F)cc1NC.
What is the InChIKey of ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(3-methylsulfanyloxycyclobutyl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The InChIKey is CNQAYIWVRLIZRW-VQFXXQHUSA-N. The full InChI is InChI=1S/C22H24F2N6O2S2.C2H6/c1-11(12-6-14(7-12)32-33-3)28-22(31)16-10-30(34-24)21-20(16)29-18(9-27-21)19(25)15-5-4-13(23)8-17(15)26-2;1-2/h4-5,8-12,14,25-26H,6-7H2,1-3H3,(H,28,31);1-2H3/b25-19-;.
What are the key properties of ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(3-methylsulfanyloxycyclobutyl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(3-methylsulfanyloxycyclobutyl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite has a molecular weight of 536.67 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(3-methylsulfanyloxycyclobutyl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is sourced from PubChem (CID 144540417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).