About N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide
N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide (PubChem CID 139555345) has the molecular formula C31H36FN5O5
and a molecular weight of 577.66 g/mol. Its IUPAC name is N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide |
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| PubChem CID | 139555345 |
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| Molecular Formula | C31H36FN5O5 |
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| Molecular Weight | 577.66 g/mol |
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| Exact Mass | 577.27 |
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| IUPAC Name | N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide |
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| SMILES | COCCCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)c2cc1OC |
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| InChI | InChI=1S/C31H36FN5O5/c1-37-19-23(31(38)35-20-8-5-4-6-9-20)30(36-37)34-21-10-11-27(24(32)16-21)42-26-12-13-33-25-18-29(41-15-7-14-39-2)28(40-3)17-22(25)26/h10-13,16-20H,4-9,14-15H2,1-3H3,(H,34,36)(H,35,38) |
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| InChIKey | LBDKUSHIGBFGFJ-UHFFFAOYSA-N |
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| XLogP | 6.13 |
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| TPSA | 108.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.66 |
| LogP ≤ 5 | 6.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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 N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide (CID 139555345) is N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide is COCCCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)c2cc1OC.
What is the InChIKey of N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide?
The InChIKey is LBDKUSHIGBFGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O5/c1-37-19-23(31(38)35-20-8-5-4-6-9-20)30(36-37)34-21-10-11-27(24(32)16-21)42-26-12-13-33-25-18-29(41-15-7-14-39-2)28(40-3)17-22(25)26/h10-13,16-20H,4-9,14-15H2,1-3H3,(H,34,36)(H,35,38).
What are the key properties of N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide?
N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide has a molecular weight of 577.66 g/mol, XLogP of 6.13, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 139555345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).