About tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]-N-methylcarbamate
tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]-N-methylcarbamate (PubChem CID 167426634) has the molecular formula C23H29ClFN5O2
and a molecular weight of 461.97 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]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]-N-methylcarbamate |
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| PubChem CID | 167426634 |
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| Molecular Formula | C23H29ClFN5O2 |
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| Molecular Weight | 461.97 g/mol |
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| Exact Mass | 461.20 |
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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]-N-methylcarbamate |
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| SMILES | CN(CC1(F)CCN(c2cc(Cl)ncc2C#Cc2cnn(C)c2)CC1)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C23H29ClFN5O2/c1-22(2,3)32-21(31)28(4)16-23(25)8-10-30(11-9-23)19-12-20(24)26-14-18(19)7-6-17-13-27-29(5)15-17/h12-15H,8-11,16H2,1-5H3 |
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| InChIKey | XILWITUORHFLDB-UHFFFAOYSA-N |
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| XLogP | 4.04 |
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| TPSA | 63.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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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 | 461.97 |
| LogP ≤ 5 | 4.04 |
| H-Bond Donors ≤ 5 | 0 |
| 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]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]-N-methylcarbamate (CID 167426634) is tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]-N-methylcarbamate.
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]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]-N-methylcarbamate is CN(CC1(F)CCN(c2cc(Cl)ncc2C#Cc2cnn(C)c2)CC1)C(=O)OC(C)(C)C.
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]-N-methylcarbamate?
The InChIKey is XILWITUORHFLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN5O2/c1-22(2,3)32-21(31)28(4)16-23(25)8-10-30(11-9-23)19-12-20(24)26-14-18(19)7-6-17-13-27-29(5)15-17/h12-15H,8-11,16H2,1-5H3.
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]-N-methylcarbamate?
tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]-N-methylcarbamate has a molecular weight of 461.97 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 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]-N-methylcarbamate is sourced from PubChem (CID 167426634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).