Tert-butyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine
C51H48F6N8O4 — CID 158066982
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4ccc5ccccc5c4)ccnc32)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.c1ccc2cc(-c3ccnc4c3ncn4C3CCNCC3)ccc2c1
InChIInChI=1S/C26H28N4O2.C21H20N4.C4F6O2/c1-26(2,3)32-25(31)29-14-11-21(12-15-29)30-17-28-23-22(10-13-27-24(23)30)20-9-8-18-6-4-5-7-19(18)16-20;1-2-4-16-13-17(6-5-15(16)3-1)19-9-12-23-21-20(19)24-14-25(21)18-7-10-22-11-8-18;5-3(6,7)1(11)2(12)4(8,9)10/h4-10,13,16-17,21H,11-12,14-15H2,1-3H3;1-6,9,12-14,18,22H,7-8,10-11H2;
InChIKeyFLISBZHHUFOTRM-UHFFFAOYSA-N
MW950.99 g/mol
LogP11.25
Rot. Bonds5
About Tert-butyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine
Tert-butyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine (PubChem CID 158066982) has the molecular formula C51H48F6N8O4 and a molecular weight of 950.99 g/mol. Its IUPAC name is tert-butyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine.
Molecular Properties
| Compound Name | Tert-butyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine |
|---|---|
| PubChem CID | 158066982 |
| Molecular Formula | C51H48F6N8O4 |
| Molecular Weight | 950.99 g/mol |
| Exact Mass | 950.37 |
| IUPAC Name | tert-butyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine |
| SMILES | CC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4ccc5ccccc5c4)ccnc32)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.c1ccc2cc(-c3ccnc4c3ncn4C3CCNCC3)ccc2c1 |
| InChI | InChI=1S/C26H28N4O2.C21H20N4.C4F6O2/c1-26(2,3)32-25(31)29-14-11-21(12-15-29)30-17-28-23-22(10-13-27-24(23)30)20-9-8-18-6-4-5-7-19(18)16-20;1-2-4-16-13-17(6-5-15(16)3-1)19-9-12-23-21-20(19)24-14-25(21)18-7-10-22-11-8-18;5-3(6,7)1(11)2(12)4(8,9)10/h4-10,13,16-17,21H,11-12,14-15H2,1-3H3;1-6,9,12-14,18,22H,7-8,10-11H2; |
| InChIKey | FLISBZHHUFOTRM-UHFFFAOYSA-N |
| XLogP | 11.25 |
| TPSA | 137.13 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 69 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 950.99 |
| LogP ≤ 5 | 11.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine?
The IUPAC name of Tert-butyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine (CID 158066982) is tert-butyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine.
What is the SMILES notation for Tert-butyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine?
The canonical SMILES for Tert-butyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine is CC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4ccc5ccccc5c4)ccnc32)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.c1ccc2cc(-c3ccnc4c3ncn4C3CCNCC3)ccc2c1.
What is the InChIKey of Tert-butyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine?
The InChIKey is FLISBZHHUFOTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2.C21H20N4.C4F6O2/c1-26(2,3)32-25(31)29-14-11-21(12-15-29)30-17-28-23-22(10-13-27-24(23)30)20-9-8-18-6-4-5-7-19(18)16-20;1-2-4-16-13-17(6-5-15(16)3-1)19-9-12-23-21-20(19)24-14-25(21)18-7-10-22-11-8-18;5-3(6,7)1(11)2(12)4(8,9)10/h4-10,13,16-17,21H,11-12,14-15H2,1-3H3;1-6,9,12-14,18,22H,7-8,10-11H2;.
What are the key properties of Tert-butyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine?
Tert-butyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine has a molecular weight of 950.99 g/mol, XLogP of 11.25, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine is sourced from PubChem (CID 158066982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158066982 — identifiers, structure, computed properties (public domain)
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