About (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-morpholin-4-ylbut-2-enamide
(E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-morpholin-4-ylbut-2-enamide (PubChem CID 135238459) has the molecular formula C27H26FN5O3
and a molecular weight of 487.54 g/mol. Its IUPAC name is (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-morpholin-4-ylbut-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-morpholin-4-ylbut-2-enamide |
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| PubChem CID | 135238459 |
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| Molecular Formula | C27H26FN5O3 |
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| Molecular Weight | 487.54 g/mol |
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| Exact Mass | 487.20 |
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| IUPAC Name | (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-morpholin-4-ylbut-2-enamide |
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| SMILES | COc1cc(NC(=O)/C=C/CN2CCOCC2)cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)c1 |
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| InChI | InChI=1S/C27H26FN5O3/c1-35-22-12-19(11-21(15-22)32-26(34)3-2-6-33-7-9-36-10-8-33)20-13-23-24(17-31-27(23)30-16-20)18-4-5-29-25(28)14-18/h2-5,11-17H,6-10H2,1H3,(H,30,31)(H,32,34)/b3-2+ |
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| InChIKey | CGTJAHXPWALZKC-NSCUHMNNSA-N |
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| XLogP | 4.27 |
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| TPSA | 92.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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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 | 487.54 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-morpholin-4-ylbut-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-morpholin-4-ylbut-2-enamide?
The IUPAC name of (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-morpholin-4-ylbut-2-enamide (CID 135238459) is (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-morpholin-4-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-morpholin-4-ylbut-2-enamide?
The canonical SMILES for (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-morpholin-4-ylbut-2-enamide is COc1cc(NC(=O)/C=C/CN2CCOCC2)cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)c1.
What is the InChIKey of (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-morpholin-4-ylbut-2-enamide?
The InChIKey is CGTJAHXPWALZKC-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-35-22-12-19(11-21(15-22)32-26(34)3-2-6-33-7-9-36-10-8-33)20-13-23-24(17-31-27(23)30-16-20)18-4-5-29-25(28)14-18/h2-5,11-17H,6-10H2,1H3,(H,30,31)(H,32,34)/b3-2+.
What are the key properties of (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-morpholin-4-ylbut-2-enamide?
(E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-morpholin-4-ylbut-2-enamide has a molecular weight of 487.54 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 135238459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).