3-[6-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
C40H40FN9O4 — CID 151878914
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[6-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C40H40FN9O4/c41-28-5-1-4-26(22-28)32-7-3-15-48(32)37-13-12-35-42-24-34(50(35)45-37)31-6-2-8-36(43-31)47-18-16-46(17-19-47)20-21-54-29-9-10-30-27(23-29)25-49(40(30)53)33-11-14-38(51)44-39(33)52/h1-2,4-6,8-10,12-13,22-24,32-33H,3,7,11,14-21,25H2,(H,44,51,52)/t32-,33?/m1/s1
InChIKeySOHCJQHIUSFOJH-KWRHIPAJSA-N
MW729.82 g/mol
LogP4.23
Rot. Bonds9
About 3-[6-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
3-[6-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 151878914) has the molecular formula C40H40FN9O4 and a molecular weight of 729.82 g/mol. Its IUPAC name is 3-[6-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
Molecular Properties
| Compound Name | 3-[6-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione |
|---|---|
| PubChem CID | 151878914 |
| Molecular Formula | C40H40FN9O4 |
| Molecular Weight | 729.82 g/mol |
| Exact Mass | 729.32 |
| IUPAC Name | 3-[6-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione |
| SMILES | O=C1CCC(N2Cc3cc(OCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)ccc3C2=O)C(=O)N1 |
| InChI | InChI=1S/C40H40FN9O4/c41-28-5-1-4-26(22-28)32-7-3-15-48(32)37-13-12-35-42-24-34(50(35)45-37)31-6-2-8-36(43-31)47-18-16-46(17-19-47)20-21-54-29-9-10-30-27(23-29)25-49(40(30)53)33-11-14-38(51)44-39(33)52/h1-2,4-6,8-10,12-13,22-24,32-33H,3,7,11,14-21,25H2,(H,44,51,52)/t32-,33?/m1/s1 |
| InChIKey | SOHCJQHIUSFOJH-KWRHIPAJSA-N |
| XLogP | 4.23 |
| TPSA | 128.51 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 54 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 729.82 |
| LogP ≤ 5 | 4.23 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[6-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 151878914) is 3-[6-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SOHCJQHIUSFOJH-KWRHIPAJSA-N. The full InChI is InChI=1S/C40H40FN9O4/c41-28-5-1-4-26(22-28)32-7-3-15-48(32)37-13-12-35-42-24-34(50(35)45-37)31-6-2-8-36(43-31)47-18-16-46(17-19-47)20-21-54-29-9-10-30-27(23-29)25-49(40(30)53)33-11-14-38(51)44-39(33)52/h1-2,4-6,8-10,12-13,22-24,32-33H,3,7,11,14-21,25H2,(H,44,51,52)/t32-,33?/m1/s1.
What are the key properties of 3-[6-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 729.82 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 151878914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 151878914 — identifiers, structure, computed properties (public domain)
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