About [4-(1-fluoroethoxy)phenyl]-[[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-yl]amino]methanol
[4-(1-fluoroethoxy)phenyl]-[[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-yl]amino]methanol (PubChem CID 145392360) has the molecular formula C27H30FN5O2
and a molecular weight of 475.57 g/mol. Its IUPAC name is [4-(1-fluoroethoxy)phenyl]-[[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-yl]amino]methanol.
Molecular Properties
| Compound Name | [4-(1-fluoroethoxy)phenyl]-[[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-yl]amino]methanol |
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| PubChem CID | 145392360 |
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| Molecular Formula | C27H30FN5O2 |
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| Molecular Weight | 475.57 g/mol |
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| Exact Mass | 475.24 |
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| IUPAC Name | [4-(1-fluoroethoxy)phenyl]-[[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-yl]amino]methanol |
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| SMILES | CC(F)Oc1ccc(C(O)Nc2cc3cc(-c4cnn(C5CCN(C)CC5)c4)ccc3cn2)cc1 |
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| InChI | InChI=1S/C27H30FN5O2/c1-18(28)35-25-7-5-19(6-8-25)27(34)31-26-14-22-13-20(3-4-21(22)15-29-26)23-16-30-33(17-23)24-9-11-32(2)12-10-24/h3-8,13-18,24,27,34H,9-12H2,1-2H3,(H,29,31) |
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| InChIKey | BFOMRZVSOJWGGG-UHFFFAOYSA-N |
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| XLogP | 5.16 |
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| TPSA | 75.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 475.57 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-(1-fluoroethoxy)phenyl]-[[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-yl]amino]methanol?
The IUPAC name of [4-(1-fluoroethoxy)phenyl]-[[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-yl]amino]methanol (CID 145392360) is [4-(1-fluoroethoxy)phenyl]-[[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-yl]amino]methanol.
What is the SMILES notation for [4-(1-fluoroethoxy)phenyl]-[[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-yl]amino]methanol?
The canonical SMILES for [4-(1-fluoroethoxy)phenyl]-[[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-yl]amino]methanol is CC(F)Oc1ccc(C(O)Nc2cc3cc(-c4cnn(C5CCN(C)CC5)c4)ccc3cn2)cc1.
What is the InChIKey of [4-(1-fluoroethoxy)phenyl]-[[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-yl]amino]methanol?
The InChIKey is BFOMRZVSOJWGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-18(28)35-25-7-5-19(6-8-25)27(34)31-26-14-22-13-20(3-4-21(22)15-29-26)23-16-30-33(17-23)24-9-11-32(2)12-10-24/h3-8,13-18,24,27,34H,9-12H2,1-2H3,(H,29,31).
What are the key properties of [4-(1-fluoroethoxy)phenyl]-[[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-yl]amino]methanol?
[4-(1-fluoroethoxy)phenyl]-[[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-yl]amino]methanol has a molecular weight of 475.57 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-fluoroethoxy)phenyl]-[[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-yl]amino]methanol is sourced from PubChem (CID 145392360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).