About tert-butyl N-[(3S)-1-[3-[1-(3-amino-6-bromo-5-fluoro-2-pyridinyl)ethylamino]-4-pyridinyl]piperidin-3-yl]carbamate
tert-butyl N-[(3S)-1-[3-[1-(3-amino-6-bromo-5-fluoro-2-pyridinyl)ethylamino]-4-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 163527441) has the molecular formula C22H30BrFN6O2
and a molecular weight of 509.42 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-[1-(3-amino-6-bromo-5-fluoro-2-pyridinyl)ethylamino]-4-pyridinyl]piperidin-3-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(3S)-1-[3-[1-(3-amino-6-bromo-5-fluoro-2-pyridinyl)ethylamino]-4-pyridinyl]piperidin-3-yl]carbamate |
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| PubChem CID | 163527441 |
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| Molecular Formula | C22H30BrFN6O2 |
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| Molecular Weight | 509.42 g/mol |
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| Exact Mass | 508.16 |
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| IUPAC Name | tert-butyl N-[(3S)-1-[3-[1-(3-amino-6-bromo-5-fluoro-2-pyridinyl)ethylamino]-4-pyridinyl]piperidin-3-yl]carbamate |
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| SMILES | CC(Nc1cnccc1N1CCC[C@H](NC(=O)OC(C)(C)C)C1)c1nc(Br)c(F)cc1N |
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| InChI | InChI=1S/C22H30BrFN6O2/c1-13(19-16(25)10-15(24)20(23)29-19)27-17-11-26-8-7-18(17)30-9-5-6-14(12-30)28-21(31)32-22(2,3)4/h7-8,10-11,13-14,27H,5-6,9,12,25H2,1-4H3,(H,28,31)/t13?,14-/m0/s1 |
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| InChIKey | DPZACBGEDZBYFE-KZUDCZAMSA-N |
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| XLogP | 4.63 |
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| TPSA | 105.40 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.42 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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 tert-butyl N-[(3S)-1-[3-[1-(3-amino-6-bromo-5-fluoro-2-pyridinyl)ethylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[3-[1-(3-amino-6-bromo-5-fluoro-2-pyridinyl)ethylamino]-4-pyridinyl]piperidin-3-yl]carbamate (CID 163527441) is tert-butyl N-[(3S)-1-[3-[1-(3-amino-6-bromo-5-fluoro-2-pyridinyl)ethylamino]-4-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-[1-(3-amino-6-bromo-5-fluoro-2-pyridinyl)ethylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[3-[1-(3-amino-6-bromo-5-fluoro-2-pyridinyl)ethylamino]-4-pyridinyl]piperidin-3-yl]carbamate is CC(Nc1cnccc1N1CCC[C@H](NC(=O)OC(C)(C)C)C1)c1nc(Br)c(F)cc1N.
What is the InChIKey of tert-butyl N-[(3S)-1-[3-[1-(3-amino-6-bromo-5-fluoro-2-pyridinyl)ethylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is DPZACBGEDZBYFE-KZUDCZAMSA-N. The full InChI is InChI=1S/C22H30BrFN6O2/c1-13(19-16(25)10-15(24)20(23)29-19)27-17-11-26-8-7-18(17)30-9-5-6-14(12-30)28-21(31)32-22(2,3)4/h7-8,10-11,13-14,27H,5-6,9,12,25H2,1-4H3,(H,28,31)/t13?,14-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-[1-(3-amino-6-bromo-5-fluoro-2-pyridinyl)ethylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[3-[1-(3-amino-6-bromo-5-fluoro-2-pyridinyl)ethylamino]-4-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 509.42 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[3-[1-(3-amino-6-bromo-5-fluoro-2-pyridinyl)ethylamino]-4-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 163527441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).