About tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate
tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate (PubChem CID 167427072) has the molecular formula C22H27ClFN5O2
and a molecular weight of 447.94 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate |
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| PubChem CID | 167427072 |
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| Molecular Formula | C22H27ClFN5O2 |
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| Molecular Weight | 447.94 g/mol |
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| Exact Mass | 447.18 |
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| IUPAC Name | tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate |
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| SMILES | Cn1cc(C#Cc2cnc(Cl)cc2N2CCC(F)(CNC(=O)OC(C)(C)C)CC2)cn1 |
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| InChI | InChI=1S/C22H27ClFN5O2/c1-21(2,3)31-20(30)26-15-22(24)7-9-29(10-8-22)18-11-19(23)25-13-17(18)6-5-16-12-27-28(4)14-16/h11-14H,7-10,15H2,1-4H3,(H,26,30) |
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| InChIKey | DQWNQRRFBGFBRV-UHFFFAOYSA-N |
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| XLogP | 3.70 |
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| TPSA | 72.28 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 447.94 |
| LogP ≤ 5 | 3.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate (CID 167427072) is tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate is Cn1cc(C#Cc2cnc(Cl)cc2N2CCC(F)(CNC(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The InChIKey is DQWNQRRFBGFBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN5O2/c1-21(2,3)31-20(30)26-15-22(24)7-9-29(10-8-22)18-11-19(23)25-13-17(18)6-5-16-12-27-28(4)14-16/h11-14H,7-10,15H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate has a molecular weight of 447.94 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 167427072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).