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

C25H31F2N5O5 — CID 134220512

About ethyl 5-[[(1R)-1-[3,5-difluoro-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-[3,5-difluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 134220512) has the molecular formula C25H31F2N5O5 and a molecular weight of 519.55 g/mol. Its IUPAC name is ethyl 5-[[(1R)-1-[3,5-difluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[(1R)-1-[3,5-difluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 134220512
• Molecular Formula: C25H31F2N5O5
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.23
• IUPAC Name: ethyl 5-[[(1R)-1-[3,5-difluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2ccc(N[C@H](C)c3cc(F)cc(F)c3O[C@@H](C)CNC(=O)OC(C)(C)C)nc12
• InChI: InChI=1S/C25H31F2N5O5/c1-7-35-23(33)18-13-29-32-9-8-20(31-22(18)32)30-15(3)17-10-16(26)11-19(27)21(17)36-14(2)12-28-24(34)37-25(4,5)6/h8-11,13-15H,7,12H2,1-6H3,(H,28,34)(H,30,31)/t14-,15+/m0/s1
• InChIKey: GRBBREONKOWTTO-LSDHHAIUSA-N
• XLogP: 4.65
• TPSA: 116.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(1R)-1-[3,5-difluoro-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-[3,5-difluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 134220512) is ethyl 5-[[(1R)-1-[3,5-difluoro-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-[3,5-difluoro-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-[3,5-difluoro-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)cc(F)c3O[C@@H](C)CNC(=O)OC(C)(C)C)nc12.

What is the InChIKey of ethyl 5-[[(1R)-1-[3,5-difluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is GRBBREONKOWTTO-LSDHHAIUSA-N. The full InChI is InChI=1S/C25H31F2N5O5/c1-7-35-23(33)18-13-29-32-9-8-20(31-22(18)32)30-15(3)17-10-16(26)11-19(27)21(17)36-14(2)12-28-24(34)37-25(4,5)6/h8-11,13-15H,7,12H2,1-6H3,(H,28,34)(H,30,31)/t14-,15+/m0/s1.

What are the key properties of ethyl 5-[[(1R)-1-[3,5-difluoro-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-[3,5-difluoro-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 519.55 g/mol, XLogP of 4.65, 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-[3,5-difluoro-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 134220512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).