ethyl 5-[3-bromo-5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C22H25BrFN5O5 — CID 134220317

IUPACethyl 5-[3-bromo-5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(Nc3cc(F)cc(Br)c3OCCNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C22H25BrFN5O5/c1-5-32-20(30)14-12-26-29-8-6-17(28-19(14)29)27-16-11-13(24)10-15(23)18(16)33-9-7-25-21(31)34-22(2,3)4/h6,8,10-12H,5,7,9H2,1-4H3,(H,25,31)(H,27,28)
InChIKeyVUILYFYMOVXZNC-UHFFFAOYSA-N
MW538.37 g/mol
LogP4.45
Rot. Bonds8

About ethyl 5-[3-bromo-5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[3-bromo-5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 134220317) has the molecular formula C22H25BrFN5O5 and a molecular weight of 538.37 g/mol. Its IUPAC name is ethyl 5-[3-bromo-5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-bromo-5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID134220317
Molecular FormulaC22H25BrFN5O5
Molecular Weight538.37 g/mol
Exact Mass537.10
IUPAC Nameethyl 5-[3-bromo-5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(Nc3cc(F)cc(Br)c3OCCNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C22H25BrFN5O5/c1-5-32-20(30)14-12-26-29-8-6-17(28-19(14)29)27-16-11-13(24)10-15(23)18(16)33-9-7-25-21(31)34-22(2,3)4/h6,8,10-12H,5,7,9H2,1-4H3,(H,25,31)(H,27,28)
InChIKeyVUILYFYMOVXZNC-UHFFFAOYSA-N
XLogP4.45
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.37
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-bromo-5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[3-bromo-5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 134220317) is ethyl 5-[3-bromo-5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-bromo-5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[3-bromo-5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(Nc3cc(F)cc(Br)c3OCCNC(=O)OC(C)(C)C)nc12.
What is the InChIKey of ethyl 5-[3-bromo-5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is VUILYFYMOVXZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN5O5/c1-5-32-20(30)14-12-26-29-8-6-17(28-19(14)29)27-16-11-13(24)10-15(23)18(16)33-9-7-25-21(31)34-22(2,3)4/h6,8,10-12H,5,7,9H2,1-4H3,(H,25,31)(H,27,28).
What are the key properties of ethyl 5-[3-bromo-5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[3-bromo-5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 538.37 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-bromo-5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 134220317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).