About [7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone (PubChem CID 58222367) has the molecular formula C24H25F2IN4O2
and a molecular weight of 566.39 g/mol. Its IUPAC name is [7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone.
Molecular Properties
| Compound Name | [7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone |
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| PubChem CID | 58222367 |
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| Molecular Formula | C24H25F2IN4O2 |
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| Molecular Weight | 566.39 g/mol |
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| Exact Mass | 566.10 |
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| IUPAC Name | [7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone |
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| SMILES | Cn1cnc2c(F)c(Cc3ccc(I)cc3F)c(C(=O)N3CC(O)([C@@H]4CCCCN4)C3)cc21 |
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| InChI | InChI=1S/C24H25F2IN4O2/c1-30-13-29-22-19(30)10-17(16(21(22)26)8-14-5-6-15(27)9-18(14)25)23(32)31-11-24(33,12-31)20-4-2-3-7-28-20/h5-6,9-10,13,20,28,33H,2-4,7-8,11-12H2,1H3/t20-/m0/s1 |
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| InChIKey | IPDCULLRRYRABY-FQEVSTJZSA-N |
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| XLogP | 3.38 |
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| TPSA | 70.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.39 |
| LogP ≤ 5 | 3.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?
The IUPAC name of [7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone (CID 58222367) is [7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?
The canonical SMILES for [7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone is Cn1cnc2c(F)c(Cc3ccc(I)cc3F)c(C(=O)N3CC(O)([C@@H]4CCCCN4)C3)cc21.
What is the InChIKey of [7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?
The InChIKey is IPDCULLRRYRABY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25F2IN4O2/c1-30-13-29-22-19(30)10-17(16(21(22)26)8-14-5-6-15(27)9-18(14)25)23(32)31-11-24(33,12-31)20-4-2-3-7-28-20/h5-6,9-10,13,20,28,33H,2-4,7-8,11-12H2,1H3/t20-/m0/s1.
What are the key properties of [7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?
[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone has a molecular weight of 566.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 58222367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).