About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166165605) has the molecular formula C28H29ClFN5O3
and a molecular weight of 538.02 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(3-hydroxypropyl)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-[4-(3-hydroxypropyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one |
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| PubChem CID | 166165605 |
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| Molecular Formula | C28H29ClFN5O3 |
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| Molecular Weight | 538.02 g/mol |
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| Exact Mass | 537.19 |
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| IUPAC Name | 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one |
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| SMILES | Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCN(CCCO)CC5)c4)c3O)cc2Cl)c1=O |
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| InChI | InChI=1S/C28H29ClFN5O3/c1-32-8-13-35(28(32)38)25-4-3-19(15-24(25)29)22-17-21(30)18-23(27(22)37)20-5-6-31-26(16-20)34-11-9-33(10-12-34)7-2-14-36/h3-6,8,13,15-18,36-37H,2,7,9-12,14H2,1H3 |
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| InChIKey | MQULWWFXCRZPTN-UHFFFAOYSA-N |
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| XLogP | 3.91 |
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| TPSA | 86.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.02 |
| LogP ≤ 5 | 3.91 |
| H-Bond Donors ≤ 5 | 2 |
| 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-[4-(3-hydroxypropyl)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-[4-(3-hydroxypropyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one (CID 166165605) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(3-hydroxypropyl)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-[4-(3-hydroxypropyl)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-[4-(3-hydroxypropyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCN(CCCO)CC5)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is MQULWWFXCRZPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O3/c1-32-8-13-35(28(32)38)25-4-3-19(15-24(25)29)22-17-21(30)18-23(27(22)37)20-5-6-31-26(16-20)34-11-9-33(10-12-34)7-2-14-36/h3-6,8,13,15-18,36-37H,2,7,9-12,14H2,1H3.
What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 538.02 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 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-[4-(3-hydroxypropyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).