About 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine (PubChem CID 52936038) has the molecular formula C21H17F4N5
and a molecular weight of 415.39 g/mol. Its IUPAC name is 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine.
Molecular Properties
| Compound Name | 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine |
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| PubChem CID | 52936038 |
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| Molecular Formula | C21H17F4N5 |
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| Molecular Weight | 415.39 g/mol |
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| Exact Mass | 415.14 |
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| IUPAC Name | 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine |
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| SMILES | Cc1cnc2[nH]cc(Cc3ccc(NCc4cnccc4C(F)(F)F)nc3F)c2c1 |
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| InChI | InChI=1S/C21H17F4N5/c1-12-6-16-14(10-29-20(16)28-8-12)7-13-2-3-18(30-19(13)22)27-11-15-9-26-5-4-17(15)21(23,24)25/h2-6,8-10H,7,11H2,1H3,(H,27,30)(H,28,29) |
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| InChIKey | HLNUKOUNRKYWML-UHFFFAOYSA-N |
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| XLogP | 5.02 |
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| TPSA | 66.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 415.39 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The IUPAC name of 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine (CID 52936038) is 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The canonical SMILES for 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine is Cc1cnc2[nH]cc(Cc3ccc(NCc4cnccc4C(F)(F)F)nc3F)c2c1.
What is the InChIKey of 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The InChIKey is HLNUKOUNRKYWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5/c1-12-6-16-14(10-29-20(16)28-8-12)7-13-2-3-18(30-19(13)22)27-11-15-9-26-5-4-17(15)21(23,24)25/h2-6,8-10H,7,11H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine has a molecular weight of 415.39 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine is sourced from PubChem (CID 52936038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).