About 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone
1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone (PubChem CID 123975772) has the molecular formula C26H30Cl2FN5O2
and a molecular weight of 534.46 g/mol. Its IUPAC name is 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone.
Molecular Properties
| Compound Name | 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone |
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| PubChem CID | 123975772 |
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| Molecular Formula | C26H30Cl2FN5O2 |
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| Molecular Weight | 534.46 g/mol |
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| Exact Mass | 533.18 |
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| IUPAC Name | 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone |
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| SMILES | CCNCC(=O)N1CCC(n2cc(-c3ccc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1 |
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| InChI | InChI=1S/C26H30Cl2FN5O2/c1-3-31-14-24(35)33-10-8-19(9-11-33)34-15-18(13-32-34)17-4-7-22(30)23(12-17)36-16(2)25-20(27)5-6-21(29)26(25)28/h4-7,12-13,15-16,19,31H,3,8-11,14,30H2,1-2H3 |
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| InChIKey | LXZDCZQLDQYLKQ-UHFFFAOYSA-N |
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| XLogP | 5.49 |
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| TPSA | 85.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.46 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone?
The IUPAC name of 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone (CID 123975772) is 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone.
What is the SMILES notation for 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone?
The canonical SMILES for 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone is CCNCC(=O)N1CCC(n2cc(-c3ccc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1.
What is the InChIKey of 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone?
The InChIKey is LXZDCZQLDQYLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2FN5O2/c1-3-31-14-24(35)33-10-8-19(9-11-33)34-15-18(13-32-34)17-4-7-22(30)23(12-17)36-16(2)25-20(27)5-6-21(29)26(25)28/h4-7,12-13,15-16,19,31H,3,8-11,14,30H2,1-2H3.
What are the key properties of 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone?
1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone has a molecular weight of 534.46 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone is sourced from PubChem (CID 123975772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).