ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C28H34FN5O5 — CID 155676019

About ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 155676019) has the molecular formula C28H34FN5O5 and a molecular weight of 539.61 g/mol. Its IUPAC name is ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 155676019
• Molecular Formula: C28H34FN5O5
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.25
• IUPAC Name: ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2ccc(N3CCC4CC43c3cc(F)ccc3OC[C@@H](C)NC(=O)OC(C)(C)C)nc12
• InChI: InChI=1S/C28H34FN5O5/c1-6-37-25(35)20-15-30-34-12-10-23(32-24(20)34)33-11-9-18-14-28(18,33)21-13-19(29)7-8-22(21)38-16-17(2)31-26(36)39-27(3,4)5/h7-8,10,12-13,15,17-18H,6,9,11,14,16H2,1-5H3,(H,31,36)/t17-,18?,28?/m1/s1
• InChIKey: YAQGCHYHFJZZFA-JKTWZELDSA-N
• XLogP: 4.46
• TPSA: 107.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 155676019) is ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3CCC4CC43c3cc(F)ccc3OC[C@@H](C)NC(=O)OC(C)(C)C)nc12.

What is the InChIKey of ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is YAQGCHYHFJZZFA-JKTWZELDSA-N. The full InChI is InChI=1S/C28H34FN5O5/c1-6-37-25(35)20-15-30-34-12-10-23(32-24(20)34)33-11-9-18-14-28(18,33)21-13-19(29)7-8-22(21)38-16-17(2)31-26(36)39-27(3,4)5/h7-8,10,12-13,15,17-18H,6,9,11,14,16H2,1-5H3,(H,31,36)/t17-,18?,28?/m1/s1.

What are the key properties of ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 539.61 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 155676019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).