About 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one
4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155269765) has the molecular formula C28H37F3N6O2
and a molecular weight of 546.64 g/mol. Its IUPAC name is 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one.
Molecular Properties
| Compound Name | 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one |
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| PubChem CID | 155269765 |
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| Molecular Formula | C28H37F3N6O2 |
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| Molecular Weight | 546.64 g/mol |
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| Exact Mass | 546.29 |
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| IUPAC Name | 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one |
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| SMILES | CN1CCN(c2ccc(Nc3cc(NCCCN4CCOCCC4=O)c(C(F)(F)F)cn3)c(C3CC3)c2)CC1 |
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| InChI | InChI=1S/C28H37F3N6O2/c1-35-10-12-36(13-11-35)21-5-6-24(22(17-21)20-3-4-20)34-26-18-25(23(19-33-26)28(29,30)31)32-8-2-9-37-14-16-39-15-7-27(37)38/h5-6,17-20H,2-4,7-16H2,1H3,(H2,32,33,34) |
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| InChIKey | UDOYOHWENYBLJP-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 72.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.64 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 2 |
| 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 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one (CID 155269765) is 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one is CN1CCN(c2ccc(Nc3cc(NCCCN4CCOCCC4=O)c(C(F)(F)F)cn3)c(C3CC3)c2)CC1.
What is the InChIKey of 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one?
The InChIKey is UDOYOHWENYBLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N6O2/c1-35-10-12-36(13-11-35)21-5-6-24(22(17-21)20-3-4-20)34-26-18-25(23(19-33-26)28(29,30)31)32-8-2-9-37-14-16-39-15-7-27(37)38/h5-6,17-20H,2-4,7-16H2,1H3,(H2,32,33,34).
What are the key properties of 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one?
4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 546.64 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155269765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).