ethyl 5-[1-[2-(azidomethyl)-5-fluoro-2-(fluoromethyl)-3H-1-benzofuran-7-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C21H21F2N7O3 — CID 155318854

IUPACethyl 5-[1-[2-(azidomethyl)-5-fluoro-2-(fluoromethyl)-3H-1-benzofuran-7-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(NC(C)c3cc(F)cc4c3OC(CF)(CN=[N+]=[N-])C4)nc12
InChIInChI=1S/C21H21F2N7O3/c1-3-32-20(31)16-9-26-30-5-4-17(28-19(16)30)27-12(2)15-7-14(23)6-13-8-21(10-22,11-25-29-24)33-18(13)15/h4-7,9,12H,3,8,10-11H2,1-2H3,(H,27,28)
InChIKeyCLRJMQDYODBWIO-UHFFFAOYSA-N
MW457.44 g/mol
LogP4.17
Rot. Bonds8

About ethyl 5-[1-[2-(azidomethyl)-5-fluoro-2-(fluoromethyl)-3H-1-benzofuran-7-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[1-[2-(azidomethyl)-5-fluoro-2-(fluoromethyl)-3H-1-benzofuran-7-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 155318854) has the molecular formula C21H21F2N7O3 and a molecular weight of 457.44 g/mol. Its IUPAC name is ethyl 5-[1-[2-(azidomethyl)-5-fluoro-2-(fluoromethyl)-3H-1-benzofuran-7-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[2-(azidomethyl)-5-fluoro-2-(fluoromethyl)-3H-1-benzofuran-7-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID155318854
Molecular FormulaC21H21F2N7O3
Molecular Weight457.44 g/mol
Exact Mass457.17
IUPAC Nameethyl 5-[1-[2-(azidomethyl)-5-fluoro-2-(fluoromethyl)-3H-1-benzofuran-7-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(NC(C)c3cc(F)cc4c3OC(CF)(CN=[N+]=[N-])C4)nc12
InChIInChI=1S/C21H21F2N7O3/c1-3-32-20(31)16-9-26-30-5-4-17(28-19(16)30)27-12(2)15-7-14(23)6-13-8-21(10-22,11-25-29-24)33-18(13)15/h4-7,9,12H,3,8,10-11H2,1-2H3,(H,27,28)
InChIKeyCLRJMQDYODBWIO-UHFFFAOYSA-N
XLogP4.17
TPSA126.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[2-(azidomethyl)-5-fluoro-2-(fluoromethyl)-3H-1-benzofuran-7-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[1-[2-(azidomethyl)-5-fluoro-2-(fluoromethyl)-3H-1-benzofuran-7-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 155318854) is ethyl 5-[1-[2-(azidomethyl)-5-fluoro-2-(fluoromethyl)-3H-1-benzofuran-7-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-[2-(azidomethyl)-5-fluoro-2-(fluoromethyl)-3H-1-benzofuran-7-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[1-[2-(azidomethyl)-5-fluoro-2-(fluoromethyl)-3H-1-benzofuran-7-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(NC(C)c3cc(F)cc4c3OC(CF)(CN=[N+]=[N-])C4)nc12.
What is the InChIKey of ethyl 5-[1-[2-(azidomethyl)-5-fluoro-2-(fluoromethyl)-3H-1-benzofuran-7-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is CLRJMQDYODBWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O3/c1-3-32-20(31)16-9-26-30-5-4-17(28-19(16)30)27-12(2)15-7-14(23)6-13-8-21(10-22,11-25-29-24)33-18(13)15/h4-7,9,12H,3,8,10-11H2,1-2H3,(H,27,28).
What are the key properties of ethyl 5-[1-[2-(azidomethyl)-5-fluoro-2-(fluoromethyl)-3H-1-benzofuran-7-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[1-[2-(azidomethyl)-5-fluoro-2-(fluoromethyl)-3H-1-benzofuran-7-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 457.44 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[2-(azidomethyl)-5-fluoro-2-(fluoromethyl)-3H-1-benzofuran-7-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 155318854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).