Dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
C54H69F5N10O7SSn — CID 158037955
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACdibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC=C[Sn](CCCC)(CCCC)CCCCC.C=Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)OCC)c2n1.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C20H20FN5O2.C19H17F4N5O5S.C5H11.2C4H9.C2H3.Sn/c1-3-16-14(10-13(21)11-22-16)17-6-5-8-25(17)18-7-9-26-19(24-18)15(12-23-26)20(27)28-4-2;1-2-32-18(29)13-10-25-28-7-5-15(26-16(13)28)27-6-3-4-14(27)12-8-11(20)9-24-17(12)33-34(30,31)19(21,22)23;1-3-5-4-2;2*1-3-4-2;1-2;/h3,7,9-12,17H,1,4-6,8H2,2H3;5,7-10,14H,2-4,6H2,1H3;1,3-5H2,2H3;2*1,3-4H2,2H3;1H,2H2;
InChIKeyFHZMEHJXSDBIAI-UHFFFAOYSA-N
MW1215.98 g/mol
LogP12.39
Rot. Bonds22
About Dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
Dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 158037955) has the molecular formula C54H69F5N10O7SSn and a molecular weight of 1215.98 g/mol. Its IUPAC name is dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
Molecular Properties
| Compound Name | Dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate |
|---|---|
| PubChem CID | 158037955 |
| Molecular Formula | C54H69F5N10O7SSn |
| Molecular Weight | 1215.98 g/mol |
| Exact Mass | 1216.40 |
| IUPAC Name | dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate |
| SMILES | C=C[Sn](CCCC)(CCCC)CCCCC.C=Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)OCC)c2n1.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12 |
| InChI | InChI=1S/C20H20FN5O2.C19H17F4N5O5S.C5H11.2C4H9.C2H3.Sn/c1-3-16-14(10-13(21)11-22-16)17-6-5-8-25(17)18-7-9-26-19(24-18)15(12-23-26)20(27)28-4-2;1-2-32-18(29)13-10-25-28-7-5-15(26-16(13)28)27-6-3-4-14(27)12-8-11(20)9-24-17(12)33-34(30,31)19(21,22)23;1-3-5-4-2;2*1-3-4-2;1-2;/h3,7,9-12,17H,1,4-6,8H2,2H3;5,7-10,14H,2-4,6H2,1H3;1,3-5H2,2H3;2*1,3-4H2,2H3;1H,2H2; |
| InChIKey | FHZMEHJXSDBIAI-UHFFFAOYSA-N |
| XLogP | 12.39 |
| TPSA | 188.61 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 78 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1215.98 |
| LogP ≤ 5 | 12.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of Dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 158037955) is dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for Dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for Dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is C=C[Sn](CCCC)(CCCC)CCCCC.C=Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)OCC)c2n1.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12.
What is the InChIKey of Dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is FHZMEHJXSDBIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2.C19H17F4N5O5S.C5H11.2C4H9.C2H3.Sn/c1-3-16-14(10-13(21)11-22-16)17-6-5-8-25(17)18-7-9-26-19(24-18)15(12-23-26)20(27)28-4-2;1-2-32-18(29)13-10-25-28-7-5-15(26-16(13)28)27-6-3-4-14(27)12-8-11(20)9-24-17(12)33-34(30,31)19(21,22)23;1-3-5-4-2;2*1-3-4-2;1-2;/h3,7,9-12,17H,1,4-6,8H2,2H3;5,7-10,14H,2-4,6H2,1H3;1,3-5H2,2H3;2*1,3-4H2,2H3;1H,2H2;.
What are the key properties of Dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
Dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 1215.98 g/mol, XLogP of 12.39, 22 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for Dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 158037955), 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 158037955 — 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.