Ethyl 5-[2-[5-fluoro-2-[(E,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
C28H33FN6O4 — CID 142589432
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACethyl 5-[2-[5-fluoro-2-[(E,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cnc3/C=C/[C@@H](C)NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C28H33FN6O4/c1-6-38-26(36)21-14-31-35-10-9-23(33-25(21)35)34-15-17-11-19(17)24(34)20-12-18(29)13-30-22(20)8-7-16(2)32-27(37)39-28(3,4)5/h7-10,12-14,16-17,19,24H,6,11,15H2,1-5H3,(H,32,37)/b8-7+/t16-,17?,19?,24?/m1/s1
InChIKeyOMHPQIHCZYXGFM-FMKBLODJSA-N
MW536.61 g/mol
LogP4.56
Rot. Bonds7
About Ethyl 5-[2-[5-fluoro-2-[(E,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
Ethyl 5-[2-[5-fluoro-2-[(E,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 142589432) has the molecular formula C28H33FN6O4 and a molecular weight of 536.61 g/mol. Its IUPAC name is ethyl 5-[2-[5-fluoro-2-[(E,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
Molecular Properties
| Compound Name | Ethyl 5-[2-[5-fluoro-2-[(E,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate |
|---|---|
| PubChem CID | 142589432 |
| Molecular Formula | C28H33FN6O4 |
| Molecular Weight | 536.61 g/mol |
| Exact Mass | 536.25 |
| IUPAC Name | ethyl 5-[2-[5-fluoro-2-[(E,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate |
| SMILES | CCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cnc3/C=C/[C@@H](C)NC(=O)OC(C)(C)C)nc12 |
| InChI | InChI=1S/C28H33FN6O4/c1-6-38-26(36)21-14-31-35-10-9-23(33-25(21)35)34-15-17-11-19(17)24(34)20-12-18(29)13-30-22(20)8-7-16(2)32-27(37)39-28(3,4)5/h7-10,12-14,16-17,19,24H,6,11,15H2,1-5H3,(H,32,37)/b8-7+/t16-,17?,19?,24?/m1/s1 |
| InChIKey | OMHPQIHCZYXGFM-FMKBLODJSA-N |
| XLogP | 4.56 |
| TPSA | 110.95 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 39 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 536.61 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of Ethyl 5-[2-[5-fluoro-2-[(E,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of Ethyl 5-[2-[5-fluoro-2-[(E,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 142589432) is ethyl 5-[2-[5-fluoro-2-[(E,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for Ethyl 5-[2-[5-fluoro-2-[(E,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for Ethyl 5-[2-[5-fluoro-2-[(E,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cnc3/C=C/[C@@H](C)NC(=O)OC(C)(C)C)nc12.
What is the InChIKey of Ethyl 5-[2-[5-fluoro-2-[(E,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is OMHPQIHCZYXGFM-FMKBLODJSA-N. The full InChI is InChI=1S/C28H33FN6O4/c1-6-38-26(36)21-14-31-35-10-9-23(33-25(21)35)34-15-17-11-19(17)24(34)20-12-18(29)13-30-22(20)8-7-16(2)32-27(37)39-28(3,4)5/h7-10,12-14,16-17,19,24H,6,11,15H2,1-5H3,(H,32,37)/b8-7+/t16-,17?,19?,24?/m1/s1.
What are the key properties of Ethyl 5-[2-[5-fluoro-2-[(E,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
Ethyl 5-[2-[5-fluoro-2-[(E,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 536.61 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 5-[2-[5-fluoro-2-[(E,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 142589432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 142589432 — identifiers, structure, computed properties (public domain)
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