tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

C37H44F2N5O6+ — CID 178150202

IUPACtert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESCC1=[N+](C(=O)OC(C)(C)C)CCN(C[C@@H](Oc2cc(C)c(C(=O)Nc3ncccc3F)cc2C(=O)NCC2CCO2)c2ccc(C)c(F)c2)C1
InChIInChI=1S/C37H43F2N5O6/c1-22-9-10-25(17-30(22)39)32(21-43-13-14-44(24(3)20-43)36(47)50-37(4,5)6)49-31-16-23(2)27(35(46)42-33-29(38)8-7-12-40-33)18-28(31)34(45)41-19-26-11-15-48-26/h7-10,12,16-18,26,32H,11,13-15,19-21H2,1-6H3,(H-,40,41,42,45,46)/p+1/t26?,32-/m1/s1
InChIKeyZQJSXBYCBUAQQC-WPNNEGNSSA-O
MW692.78 g/mol
LogP5.59
Rot. Bonds10

About tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (PubChem CID 178150202) has the molecular formula C37H44F2N5O6+ and a molecular weight of 692.78 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
PubChem CID178150202
Molecular FormulaC37H44F2N5O6+
Molecular Weight692.78 g/mol
Exact Mass692.33
IUPAC Nametert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESCC1=[N+](C(=O)OC(C)(C)C)CCN(C[C@@H](Oc2cc(C)c(C(=O)Nc3ncccc3F)cc2C(=O)NCC2CCO2)c2ccc(C)c(F)c2)C1
InChIInChI=1S/C37H43F2N5O6/c1-22-9-10-25(17-30(22)39)32(21-43-13-14-44(24(3)20-43)36(47)50-37(4,5)6)49-31-16-23(2)27(35(46)42-33-29(38)8-7-12-40-33)18-28(31)34(45)41-19-26-11-15-48-26/h7-10,12,16-18,26,32H,11,13-15,19-21H2,1-6H3,(H-,40,41,42,45,46)/p+1/t26?,32-/m1/s1
InChIKeyZQJSXBYCBUAQQC-WPNNEGNSSA-O
XLogP5.59
TPSA122.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.78
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (CID 178150202) is tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is CC1=[N+](C(=O)OC(C)(C)C)CCN(C[C@@H](Oc2cc(C)c(C(=O)Nc3ncccc3F)cc2C(=O)NCC2CCO2)c2ccc(C)c(F)c2)C1.
What is the InChIKey of tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The InChIKey is ZQJSXBYCBUAQQC-WPNNEGNSSA-O. The full InChI is InChI=1S/C37H43F2N5O6/c1-22-9-10-25(17-30(22)39)32(21-43-13-14-44(24(3)20-43)36(47)50-37(4,5)6)49-31-16-23(2)27(35(46)42-33-29(38)8-7-12-40-33)18-28(31)34(45)41-19-26-11-15-48-26/h7-10,12,16-18,26,32H,11,13-15,19-21H2,1-6H3,(H-,40,41,42,45,46)/p+1/t26?,32-/m1/s1.
What are the key properties of tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate has a molecular weight of 692.78 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is sourced from PubChem (CID 178150202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).