ethyl 5-[[(1R)-1-[(2R)-2-(azidomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C20H20FN7O3 — CID 164829826

About ethyl 5-[[(1R)-1-[(2R)-2-(azidomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[[(1R)-1-[(2R)-2-(azidomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 164829826) has the molecular formula C20H20FN7O3 and a molecular weight of 425.42 g/mol. Its IUPAC name is ethyl 5-[[(1R)-1-[(2R)-2-(azidomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[(1R)-1-[(2R)-2-(azidomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 164829826
• Molecular Formula: C20H20FN7O3
• Molecular Weight: 425.42 g/mol
• Exact Mass: 425.16
• IUPAC Name: ethyl 5-[[(1R)-1-[(2R)-2-(azidomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2ccc(N[C@H](C)c3cc(F)cc4c3O[C@@H](CN=[N+]=[N-])C4)nc12
• InChI: InChI=1S/C20H20FN7O3/c1-3-30-20(29)16-10-24-28-5-4-17(26-19(16)28)25-11(2)15-8-13(21)6-12-7-14(9-23-27-22)31-18(12)15/h4-6,8,10-11,14H,3,7,9H2,1-2H3,(H,25,26)/t11-,14-/m1/s1
• InChIKey: DYCPVDLFCBVRRE-BXUZGUMPSA-N
• XLogP: 3.83
• TPSA: 126.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.42
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(1R)-1-[(2R)-2-(azidomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 5-[[(1R)-1-[(2R)-2-(azidomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 164829826) is ethyl 5-[[(1R)-1-[(2R)-2-(azidomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 5-[[(1R)-1-[(2R)-2-(azidomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 5-[[(1R)-1-[(2R)-2-(azidomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N[C@H](C)c3cc(F)cc4c3O[C@@H](CN=[N+]=[N-])C4)nc12.

What is the InChIKey of ethyl 5-[[(1R)-1-[(2R)-2-(azidomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is DYCPVDLFCBVRRE-BXUZGUMPSA-N. The full InChI is InChI=1S/C20H20FN7O3/c1-3-30-20(29)16-10-24-28-5-4-17(26-19(16)28)25-11(2)15-8-13(21)6-12-7-14(9-23-27-22)31-18(12)15/h4-6,8,10-11,14H,3,7,9H2,1-2H3,(H,25,26)/t11-,14-/m1/s1.

What are the key properties of ethyl 5-[[(1R)-1-[(2R)-2-(azidomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 5-[[(1R)-1-[(2R)-2-(azidomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 425.42 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[(1R)-1-[(2R)-2-(azidomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 164829826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).