Ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate
C30H33ClF2N8O5 — CID 118522672
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C30H33ClF2N8O5/c1-3-45-26(43)9-12-38(2)20-7-13-39(14-8-20)25(42)18-40-17-23(36-29(44)22-16-35-41-11-4-10-34-28(22)41)27(37-40)21-15-19(31)5-6-24(21)46-30(32)33/h4-6,10-11,15-17,20,30H,3,7-9,12-14,18H2,1-2H3,(H,36,44)
InChIKeyHRUTUFBPWHOVLK-UHFFFAOYSA-N
MW659.09 g/mol
LogP3.98
Rot. Bonds12
About Ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate
Ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate (PubChem CID 118522672) has the molecular formula C30H33ClF2N8O5 and a molecular weight of 659.09 g/mol. Its IUPAC name is ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate.
Molecular Properties
| Compound Name | Ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate |
|---|---|
| PubChem CID | 118522672 |
| Molecular Formula | C30H33ClF2N8O5 |
| Molecular Weight | 659.09 g/mol |
| Exact Mass | 658.22 |
| IUPAC Name | ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate |
| SMILES | CCOC(=O)CCN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 |
| InChI | InChI=1S/C30H33ClF2N8O5/c1-3-45-26(43)9-12-38(2)20-7-13-39(14-8-20)25(42)18-40-17-23(36-29(44)22-16-35-41-11-4-10-34-28(22)41)27(37-40)21-15-19(31)5-6-24(21)46-30(32)33/h4-6,10-11,15-17,20,30H,3,7-9,12-14,18H2,1-2H3,(H,36,44) |
| InChIKey | HRUTUFBPWHOVLK-UHFFFAOYSA-N |
| XLogP | 3.98 |
| TPSA | 136.19 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 659.09 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of Ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate?
The IUPAC name of Ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate (CID 118522672) is ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate.
What is the SMILES notation for Ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate?
The canonical SMILES for Ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate is CCOC(=O)CCN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of Ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate?
The InChIKey is HRUTUFBPWHOVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N8O5/c1-3-45-26(43)9-12-38(2)20-7-13-39(14-8-20)25(42)18-40-17-23(36-29(44)22-16-35-41-11-4-10-34-28(22)41)27(37-40)21-15-19(31)5-6-24(21)46-30(32)33/h4-6,10-11,15-17,20,30H,3,7-9,12-14,18H2,1-2H3,(H,36,44).
What are the key properties of Ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate?
Ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate has a molecular weight of 659.09 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanoate is sourced from PubChem (CID 118522672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 118522672 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.