About N-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(2-hydroxyethyl)thiophen-2-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
N-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(2-hydroxyethyl)thiophen-2-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide (PubChem CID 87269652) has the molecular formula C26H25FN4O2S
and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(2-hydroxyethyl)thiophen-2-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide.
Molecular Properties
| Compound Name | N-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(2-hydroxyethyl)thiophen-2-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide |
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| PubChem CID | 87269652 |
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| Molecular Formula | C26H25FN4O2S |
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| Molecular Weight | 476.58 g/mol |
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| Exact Mass | 476.17 |
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| IUPAC Name | N-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(2-hydroxyethyl)thiophen-2-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide |
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| SMILES | O=CN(Cc1cccnc1)c1ccc(-c2ccc(CCO)s2)nc1NCCc1cccc(F)c1 |
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| InChI | InChI=1S/C26H25FN4O2S/c27-21-5-1-3-19(15-21)10-13-29-26-24(31(18-33)17-20-4-2-12-28-16-20)8-7-23(30-26)25-9-6-22(34-25)11-14-32/h1-9,12,15-16,18,32H,10-11,13-14,17H2,(H,29,30) |
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| InChIKey | QJZMGBPQPFYHCY-UHFFFAOYSA-N |
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| XLogP | 4.70 |
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| TPSA | 78.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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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 | 476.58 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(2-hydroxyethyl)thiophen-2-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(2-hydroxyethyl)thiophen-2-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide (CID 87269652) is N-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(2-hydroxyethyl)thiophen-2-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide.
What is the SMILES notation for N-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(2-hydroxyethyl)thiophen-2-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(2-hydroxyethyl)thiophen-2-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide is O=CN(Cc1cccnc1)c1ccc(-c2ccc(CCO)s2)nc1NCCc1cccc(F)c1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(2-hydroxyethyl)thiophen-2-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
The InChIKey is QJZMGBPQPFYHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2S/c27-21-5-1-3-19(15-21)10-13-29-26-24(31(18-33)17-20-4-2-12-28-16-20)8-7-23(30-26)25-9-6-22(34-25)11-14-32/h1-9,12,15-16,18,32H,10-11,13-14,17H2,(H,29,30).
What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(2-hydroxyethyl)thiophen-2-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
N-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(2-hydroxyethyl)thiophen-2-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide has a molecular weight of 476.58 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(2-hydroxyethyl)thiophen-2-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide is sourced from PubChem (CID 87269652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).