About [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol (PubChem CID 71231887) has the molecular formula C25H26Cl2FN3O2
and a molecular weight of 490.41 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol.
Molecular Properties
| Compound Name | [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol |
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| PubChem CID | 71231887 |
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| Molecular Formula | C25H26Cl2FN3O2 |
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| Molecular Weight | 490.41 g/mol |
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| Exact Mass | 489.14 |
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| IUPAC Name | [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol |
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| SMILES | CC1CCN(C(O)c2ccc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)C1 |
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| InChI | InChI=1S/C25H26Cl2FN3O2/c1-14-9-10-31(13-14)25(32)17-5-3-16(4-6-17)18-11-21(24(29)30-12-18)33-15(2)22-19(26)7-8-20(28)23(22)27/h3-8,11-12,14-15,25,32H,9-10,13H2,1-2H3,(H2,29,30) |
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| InChIKey | FXTHRTRSKRLTNY-UHFFFAOYSA-N |
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| XLogP | 6.25 |
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| TPSA | 71.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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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 | 490.41 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol?
The IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol (CID 71231887) is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol.
What is the SMILES notation for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol?
The canonical SMILES for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol is CC1CCN(C(O)c2ccc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)C1.
What is the InChIKey of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol?
The InChIKey is FXTHRTRSKRLTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN3O2/c1-14-9-10-31(13-14)25(32)17-5-3-16(4-6-17)18-11-21(24(29)30-12-18)33-15(2)22-19(26)7-8-20(28)23(22)27/h3-8,11-12,14-15,25,32H,9-10,13H2,1-2H3,(H2,29,30).
What are the key properties of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol?
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol has a molecular weight of 490.41 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol is sourced from PubChem (CID 71231887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).