About 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine
2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine (PubChem CID 145046249) has the molecular formula C22H20FIN6O
and a molecular weight of 530.35 g/mol. Its IUPAC name is 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine.
Molecular Properties
| Compound Name | 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine |
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| PubChem CID | 145046249 |
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| Molecular Formula | C22H20FIN6O |
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| Molecular Weight | 530.35 g/mol |
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| Exact Mass | 530.07 |
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| IUPAC Name | 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine |
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| SMILES | Cn1cnc(-c2cc(-c3nnn(C)c3I)ccn2)c1-c1ccc(F)cc1OCC1CC1 |
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| InChI | InChI=1S/C22H20FIN6O/c1-29-12-26-20(17-9-14(7-8-25-17)19-22(24)30(2)28-27-19)21(29)16-6-5-15(23)10-18(16)31-11-13-3-4-13/h5-10,12-13H,3-4,11H2,1-2H3 |
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| InChIKey | NSEJDVQITPWTBB-UHFFFAOYSA-N |
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| XLogP | 4.48 |
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| TPSA | 70.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.35 |
| LogP ≤ 5 | 4.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine?
The IUPAC name of 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine (CID 145046249) is 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine.
What is the SMILES notation for 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine?
The canonical SMILES for 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine is Cn1cnc(-c2cc(-c3nnn(C)c3I)ccn2)c1-c1ccc(F)cc1OCC1CC1.
What is the InChIKey of 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine?
The InChIKey is NSEJDVQITPWTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FIN6O/c1-29-12-26-20(17-9-14(7-8-25-17)19-22(24)30(2)28-27-19)21(29)16-6-5-15(23)10-18(16)31-11-13-3-4-13/h5-10,12-13H,3-4,11H2,1-2H3.
What are the key properties of 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine?
2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine has a molecular weight of 530.35 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]-4-(5-iodo-1-methyltriazol-4-yl)pyridine is sourced from PubChem (CID 145046249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).