About 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;methane;1-methylpiperidine-4-carboxylic acid
5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;methane;1-methylpiperidine-4-carboxylic acid (PubChem CID 158732107) has the molecular formula C28H47Br2N5O3
and a molecular weight of 661.52 g/mol. Its IUPAC name is 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;methane;1-methylpiperidine-4-carboxylic acid.
Molecular Properties
| Compound Name | 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;methane;1-methylpiperidine-4-carboxylic acid |
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| PubChem CID | 158732107 |
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| Molecular Formula | C28H47Br2N5O3 |
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| Molecular Weight | 661.52 g/mol |
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| Exact Mass | 659.20 |
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| IUPAC Name | 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;methane;1-methylpiperidine-4-carboxylic acid |
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| SMILES | C.C.C.CN1CCC(C(=O)Cc2cncc(Br)c2)CC1.CN1CCC(C(=O)O)CC1.Nc1cncc(Br)c1 |
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| InChI | InChI=1S/C13H17BrN2O.C7H13NO2.C5H5BrN2.3CH4/c1-16-4-2-11(3-5-16)13(17)7-10-6-12(14)9-15-8-10;1-8-4-2-6(3-5-8)7(9)10;6-4-1-5(7)3-8-2-4;;;/h6,8-9,11H,2-5,7H2,1H3;6H,2-5H2,1H3,(H,9,10);1-3H,7H2;3*1H4 |
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| InChIKey | ILFLRAQSCQZVBY-UHFFFAOYSA-N |
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| XLogP | 6.04 |
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| TPSA | 112.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 661.52 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;methane;1-methylpiperidine-4-carboxylic acid?
The IUPAC name of 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;methane;1-methylpiperidine-4-carboxylic acid (CID 158732107) is 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;methane;1-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;methane;1-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;methane;1-methylpiperidine-4-carboxylic acid is C.C.C.CN1CCC(C(=O)Cc2cncc(Br)c2)CC1.CN1CCC(C(=O)O)CC1.Nc1cncc(Br)c1.
What is the InChIKey of 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;methane;1-methylpiperidine-4-carboxylic acid?
The InChIKey is ILFLRAQSCQZVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O.C7H13NO2.C5H5BrN2.3CH4/c1-16-4-2-11(3-5-16)13(17)7-10-6-12(14)9-15-8-10;1-8-4-2-6(3-5-8)7(9)10;6-4-1-5(7)3-8-2-4;;;/h6,8-9,11H,2-5,7H2,1H3;6H,2-5H2,1H3,(H,9,10);1-3H,7H2;3*1H4.
What are the key properties of 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;methane;1-methylpiperidine-4-carboxylic acid?
5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;methane;1-methylpiperidine-4-carboxylic acid has a molecular weight of 661.52 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;methane;1-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 158732107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).