About tert-butyl N-[1-[3-cyano-5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidin-4-yl]carbamate
tert-butyl N-[1-[3-cyano-5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidin-4-yl]carbamate (PubChem CID 59292216) has the molecular formula C28H30FN5O2
and a molecular weight of 487.58 g/mol. Its IUPAC name is tert-butyl N-[1-[3-cyano-5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidin-4-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-[3-cyano-5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidin-4-yl]carbamate |
|---|
| PubChem CID | 59292216 |
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| Molecular Formula | C28H30FN5O2 |
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| Molecular Weight | 487.58 g/mol |
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| Exact Mass | 487.24 |
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| IUPAC Name | tert-butyl N-[1-[3-cyano-5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidin-4-yl]carbamate |
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| SMILES | CC(C)(C)OC(=O)NC1CCN(c2[nH]c(-c3ccnc(/C=C/c4ccc(F)cc4)c3)cc2C#N)CC1 |
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| InChI | InChI=1S/C28H30FN5O2/c1-28(2,3)36-27(35)32-23-11-14-34(15-12-23)26-21(18-30)17-25(33-26)20-10-13-31-24(16-20)9-6-19-4-7-22(29)8-5-19/h4-10,13,16-17,23,33H,11-12,14-15H2,1-3H3,(H,32,35)/b9-6+ |
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| InChIKey | NAVLFEJCVUNVJT-RMKNXTFCSA-N |
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| XLogP | 5.75 |
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| TPSA | 94.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 487.58 |
| LogP ≤ 5 | 5.75 |
| 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 N-[1-[3-cyano-5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-cyano-5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidin-4-yl]carbamate (CID 59292216) is tert-butyl N-[1-[3-cyano-5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-cyano-5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-cyano-5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2[nH]c(-c3ccnc(/C=C/c4ccc(F)cc4)c3)cc2C#N)CC1.
What is the InChIKey of tert-butyl N-[1-[3-cyano-5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidin-4-yl]carbamate?
The InChIKey is NAVLFEJCVUNVJT-RMKNXTFCSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-28(2,3)36-27(35)32-23-11-14-34(15-12-23)26-21(18-30)17-25(33-26)20-10-13-31-24(16-20)9-6-19-4-7-22(29)8-5-19/h4-10,13,16-17,23,33H,11-12,14-15H2,1-3H3,(H,32,35)/b9-6+.
What are the key properties of tert-butyl N-[1-[3-cyano-5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[3-cyano-5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidin-4-yl]carbamate has a molecular weight of 487.58 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-cyano-5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 59292216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).