About 3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123626495) has the molecular formula C29H24F3N5O4
and a molecular weight of 563.54 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.
Molecular Properties
| Compound Name | 3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide |
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| PubChem CID | 123626495 |
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| Molecular Formula | C29H24F3N5O4 |
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| Molecular Weight | 563.54 g/mol |
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| Exact Mass | 563.18 |
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| IUPAC Name | 3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide |
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| SMILES | Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC6CC5CO6)cn4)cc(C(F)(F)F)c3o2)cn1 |
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| InChI | InChI=1S/C29H24F3N5O4/c30-29(31,32)23-9-18(24-4-3-17(12-34-24)28(39)37-14-22-10-20(37)15-40-22)7-19-8-21(41-27(19)23)13-36-26(38)6-2-16-1-5-25(33)35-11-16/h1-9,11-12,20,22H,10,13-15H2,(H2,33,35)(H,36,38) |
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| InChIKey | RSLAVTOBMDFADY-UHFFFAOYSA-N |
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| XLogP | 4.43 |
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| TPSA | 123.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 563.54 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123626495) is 3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC6CC5CO6)cn4)cc(C(F)(F)F)c3o2)cn1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is RSLAVTOBMDFADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O4/c30-29(31,32)23-9-18(24-4-3-17(12-34-24)28(39)37-14-22-10-20(37)15-40-22)7-19-8-21(41-27(19)23)13-36-26(38)6-2-16-1-5-25(33)35-11-16/h1-9,11-12,20,22H,10,13-15H2,(H2,33,35)(H,36,38).
What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 563.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123626495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).