About N-[1-[3-fluoro-4-[4-[2-[(6-methylpyridine-3-carbonyl)amino]ethoxy]phenyl]phenyl]pyrazol-4-yl]-4-[4-(2-fluorophenyl)phenyl]piperazine-1-carboxamide
N-[1-[3-fluoro-4-[4-[2-[(6-methylpyridine-3-carbonyl)amino]ethoxy]phenyl]phenyl]pyrazol-4-yl]-4-[4-(2-fluorophenyl)phenyl]piperazine-1-carboxamide (PubChem CID 138722104) has the molecular formula C41H37F2N7O3
and a molecular weight of 713.79 g/mol. Its IUPAC name is N-[1-[3-fluoro-4-[4-[2-[(6-methylpyridine-3-carbonyl)amino]ethoxy]phenyl]phenyl]pyrazol-4-yl]-4-[4-(2-fluorophenyl)phenyl]piperazine-1-carboxamide.
Molecular Properties
| Compound Name | N-[1-[3-fluoro-4-[4-[2-[(6-methylpyridine-3-carbonyl)amino]ethoxy]phenyl]phenyl]pyrazol-4-yl]-4-[4-(2-fluorophenyl)phenyl]piperazine-1-carboxamide |
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| PubChem CID | 138722104 |
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| Molecular Formula | C41H37F2N7O3 |
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| Molecular Weight | 713.79 g/mol |
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| Exact Mass | 713.29 |
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| IUPAC Name | N-[1-[3-fluoro-4-[4-[2-[(6-methylpyridine-3-carbonyl)amino]ethoxy]phenyl]phenyl]pyrazol-4-yl]-4-[4-(2-fluorophenyl)phenyl]piperazine-1-carboxamide |
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| SMILES | Cc1ccc(C(=O)NCCOc2ccc(-c3ccc(-n4cc(NC(=O)N5CCN(c6ccc(-c7ccccc7F)cc6)CC5)cn4)cc3F)cc2)cn1 |
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| InChI | InChI=1S/C41H37F2N7O3/c1-28-6-7-31(25-45-28)40(51)44-18-23-53-35-15-10-30(11-16-35)37-17-14-34(24-39(37)43)50-27-32(26-46-50)47-41(52)49-21-19-48(20-22-49)33-12-8-29(9-13-33)36-4-2-3-5-38(36)42/h2-17,24-27H,18-23H2,1H3,(H,44,51)(H,47,52) |
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| InChIKey | ZPMZCFHIGZDWAL-UHFFFAOYSA-N |
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| XLogP | 7.35 |
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| TPSA | 104.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 713.79 |
| LogP ≤ 5 | 7.35 |
| 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 N-[1-[3-fluoro-4-[4-[2-[(6-methylpyridine-3-carbonyl)amino]ethoxy]phenyl]phenyl]pyrazol-4-yl]-4-[4-(2-fluorophenyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[1-[3-fluoro-4-[4-[2-[(6-methylpyridine-3-carbonyl)amino]ethoxy]phenyl]phenyl]pyrazol-4-yl]-4-[4-(2-fluorophenyl)phenyl]piperazine-1-carboxamide (CID 138722104) is N-[1-[3-fluoro-4-[4-[2-[(6-methylpyridine-3-carbonyl)amino]ethoxy]phenyl]phenyl]pyrazol-4-yl]-4-[4-(2-fluorophenyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[1-[3-fluoro-4-[4-[2-[(6-methylpyridine-3-carbonyl)amino]ethoxy]phenyl]phenyl]pyrazol-4-yl]-4-[4-(2-fluorophenyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[1-[3-fluoro-4-[4-[2-[(6-methylpyridine-3-carbonyl)amino]ethoxy]phenyl]phenyl]pyrazol-4-yl]-4-[4-(2-fluorophenyl)phenyl]piperazine-1-carboxamide is Cc1ccc(C(=O)NCCOc2ccc(-c3ccc(-n4cc(NC(=O)N5CCN(c6ccc(-c7ccccc7F)cc6)CC5)cn4)cc3F)cc2)cn1.
What is the InChIKey of N-[1-[3-fluoro-4-[4-[2-[(6-methylpyridine-3-carbonyl)amino]ethoxy]phenyl]phenyl]pyrazol-4-yl]-4-[4-(2-fluorophenyl)phenyl]piperazine-1-carboxamide?
The InChIKey is ZPMZCFHIGZDWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F2N7O3/c1-28-6-7-31(25-45-28)40(51)44-18-23-53-35-15-10-30(11-16-35)37-17-14-34(24-39(37)43)50-27-32(26-46-50)47-41(52)49-21-19-48(20-22-49)33-12-8-29(9-13-33)36-4-2-3-5-38(36)42/h2-17,24-27H,18-23H2,1H3,(H,44,51)(H,47,52).
What are the key properties of N-[1-[3-fluoro-4-[4-[2-[(6-methylpyridine-3-carbonyl)amino]ethoxy]phenyl]phenyl]pyrazol-4-yl]-4-[4-(2-fluorophenyl)phenyl]piperazine-1-carboxamide?
N-[1-[3-fluoro-4-[4-[2-[(6-methylpyridine-3-carbonyl)amino]ethoxy]phenyl]phenyl]pyrazol-4-yl]-4-[4-(2-fluorophenyl)phenyl]piperazine-1-carboxamide has a molecular weight of 713.79 g/mol, XLogP of 7.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-fluoro-4-[4-[2-[(6-methylpyridine-3-carbonyl)amino]ethoxy]phenyl]phenyl]pyrazol-4-yl]-4-[4-(2-fluorophenyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 138722104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).