[2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate

C26H28FN5O4S — CID 157497569

IUPAC[2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC2COC2)cc1F)c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1C
InChIInChI=1S/C26H28FN5O4S/c1-15(2)37(33,34)20-7-5-18(6-8-20)23-12-30-16(3)24(32-23)26(29)36-25(28)21-9-4-17(10-22(21)27)11-31-19-13-35-14-19/h4-10,12,15,19,28-29,31H,11,13-14H2,1-3H3/b28-25+,29-26-
InChIKeyYATZTIPXTBLESN-MGZNUUIQSA-N
MW525.61 g/mol
LogP3.63
Rot. Bonds8

About [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate

[2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate (PubChem CID 157497569) has the molecular formula C26H28FN5O4S and a molecular weight of 525.61 g/mol. Its IUPAC name is [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate.

Molecular Properties

Compound Name[2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
PubChem CID157497569
Molecular FormulaC26H28FN5O4S
Molecular Weight525.61 g/mol
Exact Mass525.18
IUPAC Name[2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC2COC2)cc1F)c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1C
InChIInChI=1S/C26H28FN5O4S/c1-15(2)37(33,34)20-7-5-18(6-8-20)23-12-30-16(3)24(32-23)26(29)36-25(28)21-9-4-17(10-22(21)27)11-31-19-13-35-14-19/h4-10,12,15,19,28-29,31H,11,13-14H2,1-3H3/b28-25+,29-26-
InChIKeyYATZTIPXTBLESN-MGZNUUIQSA-N
XLogP3.63
TPSA138.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate?
The IUPAC name of [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate (CID 157497569) is [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate.
What is the SMILES notation for [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate?
The canonical SMILES for [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNC2COC2)cc1F)c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1C.
What is the InChIKey of [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate?
The InChIKey is YATZTIPXTBLESN-MGZNUUIQSA-N. The full InChI is InChI=1S/C26H28FN5O4S/c1-15(2)37(33,34)20-7-5-18(6-8-20)23-12-30-16(3)24(32-23)26(29)36-25(28)21-9-4-17(10-22(21)27)11-31-19-13-35-14-19/h4-10,12,15,19,28-29,31H,11,13-14H2,1-3H3/b28-25+,29-26-.
What are the key properties of [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate?
[2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate has a molecular weight of 525.61 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate is sourced from PubChem (CID 157497569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).