About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166165740) has the molecular formula C26H25ClFN5O3
and a molecular weight of 509.97 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one.
Molecular Properties
| Compound Name | 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one |
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| PubChem CID | 166165740 |
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| Molecular Formula | C26H25ClFN5O3 |
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| Molecular Weight | 509.97 g/mol |
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| Exact Mass | 509.16 |
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| IUPAC Name | 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one |
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| SMILES | Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCN[C@H](CO)C5)c4)c3O)cc2Cl)c1=O |
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| InChI | InChI=1S/C26H25ClFN5O3/c1-31-8-9-33(26(31)36)23-3-2-16(10-22(23)27)20-12-18(28)13-21(25(20)35)17-4-5-30-24(11-17)32-7-6-29-19(14-32)15-34/h2-5,8-13,19,29,34-35H,6-7,14-15H2,1H3/t19-/m0/s1 |
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| InChIKey | IRSBYAJOGZJJSY-IBGZPJMESA-N |
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| XLogP | 3.17 |
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| TPSA | 95.55 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.97 |
| LogP ≤ 5 | 3.17 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one (CID 166165740) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCN[C@H](CO)C5)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is IRSBYAJOGZJJSY-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25ClFN5O3/c1-31-8-9-33(26(31)36)23-3-2-16(10-22(23)27)20-12-18(28)13-21(25(20)35)17-4-5-30-24(11-17)32-7-6-29-19(14-32)15-34/h2-5,8-13,19,29,34-35H,6-7,14-15H2,1H3/t19-/m0/s1.
What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 509.97 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).