About 1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol
1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol (PubChem CID 170445252) has the molecular formula C26H28FN5O2
and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol.
Molecular Properties
| Compound Name | 1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol |
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| PubChem CID | 170445252 |
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| Molecular Formula | C26H28FN5O2 |
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| Molecular Weight | 461.54 g/mol |
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| Exact Mass | 461.22 |
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| IUPAC Name | 1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol |
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| SMILES | CN1CCC(n2cc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CC5F)c4)c3)cn2)CC1 |
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| InChI | InChI=1S/C26H28FN5O2/c1-31-9-6-22(7-10-31)32-16-21(15-30-32)20-12-23(25(28)29-14-20)34-17-19-4-2-3-18(11-19)5-8-26(33)13-24(26)27/h2-4,11-12,14-16,22,24,33H,6-7,9-10,13,17H2,1H3,(H2,28,29) |
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| InChIKey | MNWBFEBBZSHJKV-UHFFFAOYSA-N |
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| XLogP | 3.20 |
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| TPSA | 89.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 461.54 |
| LogP ≤ 5 | 3.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol?
The IUPAC name of 1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol (CID 170445252) is 1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol.
What is the SMILES notation for 1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol?
The canonical SMILES for 1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol is CN1CCC(n2cc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CC5F)c4)c3)cn2)CC1.
What is the InChIKey of 1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol?
The InChIKey is MNWBFEBBZSHJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-31-9-6-22(7-10-31)32-16-21(15-30-32)20-12-23(25(28)29-14-20)34-17-19-4-2-3-18(11-19)5-8-26(33)13-24(26)27/h2-4,11-12,14-16,22,24,33H,6-7,9-10,13,17H2,1H3,(H2,28,29).
What are the key properties of 1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol?
1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol has a molecular weight of 461.54 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol is sourced from PubChem (CID 170445252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).