ethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate

C21H18Cl2F3N3O4 — CID 70263202

IUPACethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate
SMILESCCOC(=O)C(N)C(=O)C(C)Oc1ccc2cnn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2c1
InChIInChI=1S/C21H18Cl2F3N3O4/c1-3-32-20(31)17(27)19(30)10(2)33-13-5-4-11-9-28-29(16(11)8-13)18-14(22)6-12(7-15(18)23)21(24,25)26/h4-10,17H,3,27H2,1-2H3
InChIKeyZQMYQMMCOQTJEB-UHFFFAOYSA-N
MW504.29 g/mol
LogP4.58
Rot. Bonds7

About ethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate

ethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate (PubChem CID 70263202) has the molecular formula C21H18Cl2F3N3O4 and a molecular weight of 504.29 g/mol. Its IUPAC name is ethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate
PubChem CID70263202
Molecular FormulaC21H18Cl2F3N3O4
Molecular Weight504.29 g/mol
Exact Mass503.06
IUPAC Nameethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate
SMILESCCOC(=O)C(N)C(=O)C(C)Oc1ccc2cnn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2c1
InChIInChI=1S/C21H18Cl2F3N3O4/c1-3-32-20(31)17(27)19(30)10(2)33-13-5-4-11-9-28-29(16(11)8-13)18-14(22)6-12(7-15(18)23)21(24,25)26/h4-10,17H,3,27H2,1-2H3
InChIKeyZQMYQMMCOQTJEB-UHFFFAOYSA-N
XLogP4.58
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.29
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]indazol-1-yl]propanoate
CID 19086727
ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate
CID 19737188
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-6-yl] hydrogen carbonate
CID 139617802
ethyl (2R)-2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 124583640
[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-5-yl]phosphonic acid
CID 15278616
4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid
CID 67866920
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylbutanamide
CID 13127609
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,6-dimethylpyrazolo[4,5-b]pyridine
CID 15277999
ethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate
CID 22508469
ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 54009826
ethyl (2R)-2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate
CID 97136488
ethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate
CID 54490511

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate?
The IUPAC name of ethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate (CID 70263202) is ethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate.
What is the SMILES notation for ethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate?
The canonical SMILES for ethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate is CCOC(=O)C(N)C(=O)C(C)Oc1ccc2cnn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2c1.
What is the InChIKey of ethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate?
The InChIKey is ZQMYQMMCOQTJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O4/c1-3-32-20(31)17(27)19(30)10(2)33-13-5-4-11-9-28-29(16(11)8-13)18-14(22)6-12(7-15(18)23)21(24,25)26/h4-10,17H,3,27H2,1-2H3.
What are the key properties of ethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate?
ethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate has a molecular weight of 504.29 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate is sourced from PubChem (CID 70263202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).