About [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
[(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate (PubChem CID 91073451) has the molecular formula C30H32FN3O4
and a molecular weight of 517.60 g/mol. Its IUPAC name is [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate.
Molecular Properties
| Compound Name | [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate |
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| PubChem CID | 91073451 |
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| Molecular Formula | C30H32FN3O4 |
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| Molecular Weight | 517.60 g/mol |
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| Exact Mass | 517.24 |
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| IUPAC Name | [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate |
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| SMILES | CCCC(=O)O[C@H]1CCc2cc(OCCCNCc3nc(-c4ccc(OC)cc4)c(C#N)cc3F)ccc21 |
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| InChI | InChI=1S/C30H32FN3O4/c1-3-5-29(35)38-28-13-8-21-16-24(11-12-25(21)28)37-15-4-14-33-19-27-26(31)17-22(18-32)30(34-27)20-6-9-23(36-2)10-7-20/h6-7,9-12,16-17,28,33H,3-5,8,13-15,19H2,1-2H3/t28-/m0/s1 |
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| InChIKey | MNBYCCIWBVVSHX-NDEPHWFRSA-N |
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| XLogP | 5.66 |
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| TPSA | 93.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.60 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?
The IUPAC name of [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate (CID 91073451) is [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate.
What is the SMILES notation for [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?
The canonical SMILES for [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate is CCCC(=O)O[C@H]1CCc2cc(OCCCNCc3nc(-c4ccc(OC)cc4)c(C#N)cc3F)ccc21.
What is the InChIKey of [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?
The InChIKey is MNBYCCIWBVVSHX-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32FN3O4/c1-3-5-29(35)38-28-13-8-21-16-24(11-12-25(21)28)37-15-4-14-33-19-27-26(31)17-22(18-32)30(34-27)20-6-9-23(36-2)10-7-20/h6-7,9-12,16-17,28,33H,3-5,8,13-15,19H2,1-2H3/t28-/m0/s1.
What are the key properties of [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?
[(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate has a molecular weight of 517.60 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate is sourced from PubChem (CID 91073451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).