About (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide
(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide (PubChem CID 135237960) has the molecular formula C26H26FN5O2
and a molecular weight of 459.53 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide.
Molecular Properties
| Compound Name | (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide |
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| PubChem CID | 135237960 |
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| Molecular Formula | C26H26FN5O2 |
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| Molecular Weight | 459.53 g/mol |
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| Exact Mass | 459.21 |
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| IUPAC Name | (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide |
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| SMILES | COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2C)c1 |
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| InChI | InChI=1S/C26H26FN5O2/c1-16-21(14-29-26-25(16)22(15-30-26)17-7-8-28-23(27)12-17)18-10-19(13-20(11-18)34-4)31-24(33)6-5-9-32(2)3/h5-8,10-15H,9H2,1-4H3,(H,29,30)(H,31,33)/b6-5+ |
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| InChIKey | RROXSCRUJIDBBA-AATRIKPKSA-N |
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| XLogP | 4.80 |
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| TPSA | 83.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 459.53 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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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Frequently Asked Questions
What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide (CID 135237960) is (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide is COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2C)c1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide?
The InChIKey is RROXSCRUJIDBBA-AATRIKPKSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-16-21(14-29-26-25(16)22(15-30-26)17-7-8-28-23(27)12-17)18-10-19(13-20(11-18)34-4)31-24(33)6-5-9-32(2)3/h5-8,10-15H,9H2,1-4H3,(H,29,30)(H,31,33)/b6-5+.
What are the key properties of (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide has a molecular weight of 459.53 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide is sourced from PubChem (CID 135237960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).