ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C25H32FN5O5 — CID 118265592

IUPACethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N[C@H](C)c3cc(F)ccc3O[C@@H](C)CNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C25H32FN5O5/c1-7-34-23(32)19-14-28-31-11-10-21(30-22(19)31)29-16(3)18-12-17(26)8-9-20(18)35-15(2)13-27-24(33)36-25(4,5)6/h8-12,14-16H,7,13H2,1-6H3,(H,27,33)(H,29,30)/t15-,16+/m0/s1
InChIKeyRTRUTNORVZIJHF-JKSUJKDBSA-N
MW501.56 g/mol
LogP4.51
Rot. Bonds9

About ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 118265592) has the molecular formula C25H32FN5O5 and a molecular weight of 501.56 g/mol. Its IUPAC name is ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID118265592
Molecular FormulaC25H32FN5O5
Molecular Weight501.56 g/mol
Exact Mass501.24
IUPAC Nameethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N[C@H](C)c3cc(F)ccc3O[C@@H](C)CNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C25H32FN5O5/c1-7-34-23(32)19-14-28-31-11-10-21(30-22(19)31)29-16(3)18-12-17(26)8-9-20(18)35-15(2)13-27-24(33)36-25(4,5)6/h8-12,14-16H,7,13H2,1-6H3,(H,27,33)(H,29,30)/t15-,16+/m0/s1
InChIKeyRTRUTNORVZIJHF-JKSUJKDBSA-N
XLogP4.51
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 118265592) is ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N[C@H](C)c3cc(F)ccc3O[C@@H](C)CNC(=O)OC(C)(C)C)nc12.
What is the InChIKey of ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is RTRUTNORVZIJHF-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H32FN5O5/c1-7-34-23(32)19-14-28-31-11-10-21(30-22(19)31)29-16(3)18-12-17(26)8-9-20(18)35-15(2)13-27-24(33)36-25(4,5)6/h8-12,14-16H,7,13H2,1-6H3,(H,27,33)(H,29,30)/t15-,16+/m0/s1.
What are the key properties of ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 501.56 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 118265592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).