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

C27H34FN5O5 — CID 150755564

IUPACethyl 5-[(2R)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3O[C@@H](C)CNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C27H34FN5O5/c1-6-36-25(34)20-16-30-33-13-11-23(31-24(20)33)32-12-7-8-21(32)19-14-18(28)9-10-22(19)37-17(2)15-29-26(35)38-27(3,4)5/h9-11,13-14,16-17,21H,6-8,12,15H2,1-5H3,(H,29,35)/t17-,21+/m0/s1
InChIKeyJWTOVDPXOJXDFQ-LAUBAEHRSA-N
MW527.60 g/mol
LogP4.68
Rot. Bonds8

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

ethyl 5-[(2R)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 150755564) has the molecular formula C27H34FN5O5 and a molecular weight of 527.60 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID150755564
Molecular FormulaC27H34FN5O5
Molecular Weight527.60 g/mol
Exact Mass527.25
IUPAC Nameethyl 5-[(2R)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3O[C@@H](C)CNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C27H34FN5O5/c1-6-36-25(34)20-16-30-33-13-11-23(31-24(20)33)32-12-7-8-21(32)19-14-18(28)9-10-22(19)37-17(2)15-29-26(35)38-27(3,4)5/h9-11,13-14,16-17,21H,6-8,12,15H2,1-5H3,(H,29,35)/t17-,21+/m0/s1
InChIKeyJWTOVDPXOJXDFQ-LAUBAEHRSA-N
XLogP4.68
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 150755564) is ethyl 5-[(2R)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3O[C@@H](C)CNC(=O)OC(C)(C)C)nc12.
What is the InChIKey of ethyl 5-[(2R)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is JWTOVDPXOJXDFQ-LAUBAEHRSA-N. The full InChI is InChI=1S/C27H34FN5O5/c1-6-36-25(34)20-16-30-33-13-11-23(31-24(20)33)32-12-7-8-21(32)19-14-18(28)9-10-22(19)37-17(2)15-29-26(35)38-27(3,4)5/h9-11,13-14,16-17,21H,6-8,12,15H2,1-5H3,(H,29,35)/t17-,21+/m0/s1.
What are the key properties of ethyl 5-[(2R)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[(2R)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 150755564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).