About 1-[[4-fluoro-3-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile
1-[[4-fluoro-3-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile (PubChem CID 67693269) has the molecular formula C25H31F2N5O
and a molecular weight of 455.55 g/mol. Its IUPAC name is 1-[[4-fluoro-3-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile.
Molecular Properties
| Compound Name | 1-[[4-fluoro-3-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile |
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| PubChem CID | 67693269 |
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| Molecular Formula | C25H31F2N5O |
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| Molecular Weight | 455.55 g/mol |
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| Exact Mass | 455.25 |
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| IUPAC Name | 1-[[4-fluoro-3-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile |
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| SMILES | COCCNC1CCC(Nc2cc(-c3cc(NCC4(C#N)CC4)ccc3F)c(F)cn2)CC1 |
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| InChI | InChI=1S/C25H31F2N5O/c1-33-11-10-29-17-2-4-18(5-3-17)32-24-13-21(23(27)14-30-24)20-12-19(6-7-22(20)26)31-16-25(15-28)8-9-25/h6-7,12-14,17-18,29,31H,2-5,8-11,16H2,1H3,(H,30,32) |
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| InChIKey | MPCMZURKCUBUHY-UHFFFAOYSA-N |
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| XLogP | 4.70 |
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| TPSA | 82.00 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 455.55 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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 1-[[4-fluoro-3-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[4-fluoro-3-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile (CID 67693269) is 1-[[4-fluoro-3-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[4-fluoro-3-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[4-fluoro-3-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile is COCCNC1CCC(Nc2cc(-c3cc(NCC4(C#N)CC4)ccc3F)c(F)cn2)CC1.
What is the InChIKey of 1-[[4-fluoro-3-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is MPCMZURKCUBUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O/c1-33-11-10-29-17-2-4-18(5-3-17)32-24-13-21(23(27)14-30-24)20-12-19(6-7-22(20)26)31-16-25(15-28)8-9-25/h6-7,12-14,17-18,29,31H,2-5,8-11,16H2,1H3,(H,30,32).
What are the key properties of 1-[[4-fluoro-3-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile?
1-[[4-fluoro-3-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 455.55 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 67693269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).