About tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 139331540) has the molecular formula C23H24BrF4N5O2
and a molecular weight of 558.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate |
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| PubChem CID | 139331540 |
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| Molecular Formula | C23H24BrF4N5O2 |
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| Molecular Weight | 558.37 g/mol |
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| Exact Mass | 557.10 |
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| IUPAC Name | tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(Br)c(F)cc34)n2)C1 |
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| InChI | InChI=1S/C23H24BrF4N5O2/c1-22(2,3)35-21(34)33-6-4-5-12(11-33)31-20-30-10-15(23(26,27)28)19(32-20)14-9-29-18-8-16(24)17(25)7-13(14)18/h7-10,12,29H,4-6,11H2,1-3H3,(H,30,31,32)/t12-/m0/s1 |
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| InChIKey | LKHOUWKLAHMWFB-LBPRGKRZSA-N |
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| XLogP | 6.36 |
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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 | 3 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.37 |
| LogP ≤ 5 | 6.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 139331540) is tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(Br)c(F)cc34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is LKHOUWKLAHMWFB-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H24BrF4N5O2/c1-22(2,3)35-21(34)33-6-4-5-12(11-33)31-20-30-10-15(23(26,27)28)19(32-20)14-9-29-18-8-16(24)17(25)7-13(14)18/h7-10,12,29H,4-6,11H2,1-3H3,(H,30,31,32)/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 558.37 g/mol, XLogP of 6.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 139331540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).