About 1-[2-chloro-4-[3-[4-(3,3-dimethylpiperazin-1-yl)-1H-indazol-6-yl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
1-[2-chloro-4-[3-[4-(3,3-dimethylpiperazin-1-yl)-1H-indazol-6-yl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166165850) has the molecular formula C29H28ClFN6O2
and a molecular weight of 547.03 g/mol. Its IUPAC name is 1-[2-chloro-4-[3-[4-(3,3-dimethylpiperazin-1-yl)-1H-indazol-6-yl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one.
Molecular Properties
| Compound Name | 1-[2-chloro-4-[3-[4-(3,3-dimethylpiperazin-1-yl)-1H-indazol-6-yl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one |
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| PubChem CID | 166165850 |
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| Molecular Formula | C29H28ClFN6O2 |
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| Molecular Weight | 547.03 g/mol |
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| Exact Mass | 546.19 |
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| IUPAC Name | 1-[2-chloro-4-[3-[4-(3,3-dimethylpiperazin-1-yl)-1H-indazol-6-yl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one |
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| SMILES | Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CCNC(C)(C)C5)c5cn[nH]c5c4)c3O)cc2Cl)c1=O |
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| InChI | InChI=1S/C29H28ClFN6O2/c1-29(2)16-36(7-6-32-29)26-12-18(11-24-22(26)15-33-34-24)21-14-19(31)13-20(27(21)38)17-4-5-25(23(30)10-17)37-9-8-35(3)28(37)39/h4-5,8-15,32,38H,6-7,16H2,1-3H3,(H,33,34) |
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| InChIKey | KARXQMYUUJWLSN-UHFFFAOYSA-N |
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| XLogP | 5.07 |
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| TPSA | 91.11 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.03 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-chloro-4-[3-[4-(3,3-dimethylpiperazin-1-yl)-1H-indazol-6-yl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[3-[4-(3,3-dimethylpiperazin-1-yl)-1H-indazol-6-yl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one (CID 166165850) is 1-[2-chloro-4-[3-[4-(3,3-dimethylpiperazin-1-yl)-1H-indazol-6-yl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[3-[4-(3,3-dimethylpiperazin-1-yl)-1H-indazol-6-yl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[3-[4-(3,3-dimethylpiperazin-1-yl)-1H-indazol-6-yl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CCNC(C)(C)C5)c5cn[nH]c5c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[2-chloro-4-[3-[4-(3,3-dimethylpiperazin-1-yl)-1H-indazol-6-yl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is KARXQMYUUJWLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN6O2/c1-29(2)16-36(7-6-32-29)26-12-18(11-24-22(26)15-33-34-24)21-14-19(31)13-20(27(21)38)17-4-5-25(23(30)10-17)37-9-8-35(3)28(37)39/h4-5,8-15,32,38H,6-7,16H2,1-3H3,(H,33,34).
What are the key properties of 1-[2-chloro-4-[3-[4-(3,3-dimethylpiperazin-1-yl)-1H-indazol-6-yl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[3-[4-(3,3-dimethylpiperazin-1-yl)-1H-indazol-6-yl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 547.03 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[3-[4-(3,3-dimethylpiperazin-1-yl)-1H-indazol-6-yl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).