[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2-ethenyl-6-methylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate

C23H28F2N4O4 — CID 155036405

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2-ethenyl-6-methylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate
SMILESC=C[C@H]1CN(CCn2nc(CC)c(C(=O)OCC(=O)c3c(F)cccc3F)c2N)C[C@@H](C)O1
InChIInChI=1S/C23H28F2N4O4/c1-4-15-12-28(11-14(3)33-15)9-10-29-22(26)21(18(5-2)27-29)23(31)32-13-19(30)20-16(24)7-6-8-17(20)25/h4,6-8,14-15H,1,5,9-13,26H2,2-3H3/t14-,15+/m1/s1
InChIKeyQGCCJHXMKBVVTQ-CABCVRRESA-N
MW462.50 g/mol
LogP2.62
Rot. Bonds9

About [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2-ethenyl-6-methylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate

[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2-ethenyl-6-methylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate (PubChem CID 155036405) has the molecular formula C23H28F2N4O4 and a molecular weight of 462.50 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2-ethenyl-6-methylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2-ethenyl-6-methylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate
PubChem CID155036405
Molecular FormulaC23H28F2N4O4
Molecular Weight462.50 g/mol
Exact Mass462.21
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2-ethenyl-6-methylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate
SMILESC=C[C@H]1CN(CCn2nc(CC)c(C(=O)OCC(=O)c3c(F)cccc3F)c2N)C[C@@H](C)O1
InChIInChI=1S/C23H28F2N4O4/c1-4-15-12-28(11-14(3)33-15)9-10-29-22(26)21(18(5-2)27-29)23(31)32-13-19(30)20-16(24)7-6-8-17(20)25/h4,6-8,14-15H,1,5,9-13,26H2,2-3H3/t14-,15+/m1/s1
InChIKeyQGCCJHXMKBVVTQ-CABCVRRESA-N
XLogP2.62
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[5-[(2,2-Dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
CID 135370771
[2-(2,4-Difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate
CID 135370777
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-methyl-1-(2-morpholin-4-ylethyl)pyrazole-4-carboxylate
CID 135370788
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370810
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methoxyethyl)-3-methylpyrazole-4-carboxylate
CID 135370821
[2-(2-Chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate
CID 135370851
[2-(2-Chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370864
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate
CID 135370865
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 135370866
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate
CID 135370968
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate
CID 135370974
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate
CID 135371029

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2-ethenyl-6-methylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2-ethenyl-6-methylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate (CID 155036405) is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2-ethenyl-6-methylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2-ethenyl-6-methylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2-ethenyl-6-methylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate is C=C[C@H]1CN(CCn2nc(CC)c(C(=O)OCC(=O)c3c(F)cccc3F)c2N)C[C@@H](C)O1.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2-ethenyl-6-methylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate?
The InChIKey is QGCCJHXMKBVVTQ-CABCVRRESA-N. The full InChI is InChI=1S/C23H28F2N4O4/c1-4-15-12-28(11-14(3)33-15)9-10-29-22(26)21(18(5-2)27-29)23(31)32-13-19(30)20-16(24)7-6-8-17(20)25/h4,6-8,14-15H,1,5,9-13,26H2,2-3H3/t14-,15+/m1/s1.
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2-ethenyl-6-methylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate?
[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2-ethenyl-6-methylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate has a molecular weight of 462.50 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[2-[(2S,6R)-2-ethenyl-6-methylmorpholin-4-yl]ethyl]-3-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 155036405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).