About [4-(4-fluorophenoxy)phenyl]-[4-[[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]methanone
[4-(4-fluorophenoxy)phenyl]-[4-[[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]methanone (PubChem CID 123165472) has the molecular formula C34H40FN5O3
and a molecular weight of 585.72 g/mol. Its IUPAC name is [4-(4-fluorophenoxy)phenyl]-[4-[[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-(4-fluorophenoxy)phenyl]-[4-[[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]methanone |
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| PubChem CID | 123165472 |
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| Molecular Formula | C34H40FN5O3 |
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| Molecular Weight | 585.72 g/mol |
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| Exact Mass | 585.31 |
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| IUPAC Name | [4-(4-fluorophenoxy)phenyl]-[4-[[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]methanone |
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| SMILES | Cc1c(CNCCN2CCOCC2)ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(F)cc5)cc4)CC3)cc12 |
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| InChI | InChI=1S/C34H40FN5O3/c1-25-28(22-36-14-17-38-18-20-42-21-19-38)4-11-33-32(25)24-40(37-33)23-26-12-15-39(16-13-26)34(41)27-2-7-30(8-3-27)43-31-9-5-29(35)6-10-31/h2-11,24,26,36H,12-23H2,1H3 |
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| InChIKey | GDRYPXSARBGBRP-UHFFFAOYSA-N |
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| XLogP | 5.25 |
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| TPSA | 71.86 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 585.72 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-(4-fluorophenoxy)phenyl]-[4-[[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of [4-(4-fluorophenoxy)phenyl]-[4-[[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]methanone (CID 123165472) is [4-(4-fluorophenoxy)phenyl]-[4-[[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenoxy)phenyl]-[4-[[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(4-fluorophenoxy)phenyl]-[4-[[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]methanone is Cc1c(CNCCN2CCOCC2)ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(F)cc5)cc4)CC3)cc12.
What is the InChIKey of [4-(4-fluorophenoxy)phenyl]-[4-[[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is GDRYPXSARBGBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN5O3/c1-25-28(22-36-14-17-38-18-20-42-21-19-38)4-11-33-32(25)24-40(37-33)23-26-12-15-39(16-13-26)34(41)27-2-7-30(8-3-27)43-31-9-5-29(35)6-10-31/h2-11,24,26,36H,12-23H2,1H3.
What are the key properties of [4-(4-fluorophenoxy)phenyl]-[4-[[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]methanone?
[4-(4-fluorophenoxy)phenyl]-[4-[[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 585.72 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenoxy)phenyl]-[4-[[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123165472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).