5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide
C41H47FN6O5 — CID 123664383
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NCCC(C)(C)C)cnc1OCc1ccc(C2CCCC(C(C)NC(=O)c3cnc(OCc4ccncc4)c(C#N)c3)C2)c(F)c1
InChIInChI=1S/C41H47FN6O5/c1-26(48-38(50)32-19-31(21-43)39(46-22-32)52-24-27-11-14-44-15-12-27)29-7-6-8-30(18-29)34-10-9-28(17-35(34)42)25-53-40-36(51-5)20-33(23-47-40)37(49)45-16-13-41(2,3)4/h9-12,14-15,17,19-20,22-23,26,29-30H,6-8,13,16,18,24-25H2,1-5H3,(H,45,49)(H,48,50)
InChIKeyYDMRLLQVUWDVHH-UHFFFAOYSA-N
MW722.86 g/mol
LogP7.31
Rot. Bonds14
About 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide
5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide (PubChem CID 123664383) has the molecular formula C41H47FN6O5 and a molecular weight of 722.86 g/mol. Its IUPAC name is 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide |
|---|---|
| PubChem CID | 123664383 |
| Molecular Formula | C41H47FN6O5 |
| Molecular Weight | 722.86 g/mol |
| Exact Mass | 722.36 |
| IUPAC Name | 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide |
| SMILES | COc1cc(C(=O)NCCC(C)(C)C)cnc1OCc1ccc(C2CCCC(C(C)NC(=O)c3cnc(OCc4ccncc4)c(C#N)c3)C2)c(F)c1 |
| InChI | InChI=1S/C41H47FN6O5/c1-26(48-38(50)32-19-31(21-43)39(46-22-32)52-24-27-11-14-44-15-12-27)29-7-6-8-30(18-29)34-10-9-28(17-35(34)42)25-53-40-36(51-5)20-33(23-47-40)37(49)45-16-13-41(2,3)4/h9-12,14-15,17,19-20,22-23,26,29-30H,6-8,13,16,18,24-25H2,1-5H3,(H,45,49)(H,48,50) |
| InChIKey | YDMRLLQVUWDVHH-UHFFFAOYSA-N |
| XLogP | 7.31 |
| TPSA | 148.35 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 53 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 722.86 |
| LogP ≤ 5 | 7.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide?
The IUPAC name of 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide (CID 123664383) is 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide is COc1cc(C(=O)NCCC(C)(C)C)cnc1OCc1ccc(C2CCCC(C(C)NC(=O)c3cnc(OCc4ccncc4)c(C#N)c3)C2)c(F)c1.
What is the InChIKey of 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide?
The InChIKey is YDMRLLQVUWDVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47FN6O5/c1-26(48-38(50)32-19-31(21-43)39(46-22-32)52-24-27-11-14-44-15-12-27)29-7-6-8-30(18-29)34-10-9-28(17-35(34)42)25-53-40-36(51-5)20-33(23-47-40)37(49)45-16-13-41(2,3)4/h9-12,14-15,17,19-20,22-23,26,29-30H,6-8,13,16,18,24-25H2,1-5H3,(H,45,49)(H,48,50).
What are the key properties of 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide?
5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide has a molecular weight of 722.86 g/mol, XLogP of 7.31, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 123664383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 123664383 — identifiers, structure, computed properties (public domain)
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