About 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-N-pyridin-4-ylpiperidine-1-carboxamide (PubChem CID 86762959) has the molecular formula C23H27ClFN5O2
and a molecular weight of 459.95 g/mol. Its IUPAC name is 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-N-pyridin-4-ylpiperidine-1-carboxamide.
Molecular Properties
| Compound Name | 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-N-pyridin-4-ylpiperidine-1-carboxamide |
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| PubChem CID | 86762959 |
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| Molecular Formula | C23H27ClFN5O2 |
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| Molecular Weight | 459.95 g/mol |
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| Exact Mass | 459.18 |
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| IUPAC Name | 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-N-pyridin-4-ylpiperidine-1-carboxamide |
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| SMILES | NC(CNC(=O)C1(c2ccc(F)cc2Cl)CC1)C1CCN(C(=O)Nc2ccncc2)CC1 |
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| InChI | InChI=1S/C23H27ClFN5O2/c24-19-13-16(25)1-2-18(19)23(7-8-23)21(31)28-14-20(26)15-5-11-30(12-6-15)22(32)29-17-3-9-27-10-4-17/h1-4,9-10,13,15,20H,5-8,11-12,14,26H2,(H,28,31)(H,27,29,32) |
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| InChIKey | NCOUKLWBNUMWHG-UHFFFAOYSA-N |
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| XLogP | 3.29 |
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| TPSA | 100.35 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 459.95 |
| LogP ≤ 5 | 3.29 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-N-pyridin-4-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-N-pyridin-4-ylpiperidine-1-carboxamide (CID 86762959) is 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-N-pyridin-4-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-N-pyridin-4-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-N-pyridin-4-ylpiperidine-1-carboxamide is NC(CNC(=O)C1(c2ccc(F)cc2Cl)CC1)C1CCN(C(=O)Nc2ccncc2)CC1.
What is the InChIKey of 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-N-pyridin-4-ylpiperidine-1-carboxamide?
The InChIKey is NCOUKLWBNUMWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O2/c24-19-13-16(25)1-2-18(19)23(7-8-23)21(31)28-14-20(26)15-5-11-30(12-6-15)22(32)29-17-3-9-27-10-4-17/h1-4,9-10,13,15,20H,5-8,11-12,14,26H2,(H,28,31)(H,27,29,32).
What are the key properties of 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-N-pyridin-4-ylpiperidine-1-carboxamide?
4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-N-pyridin-4-ylpiperidine-1-carboxamide has a molecular weight of 459.95 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-N-pyridin-4-ylpiperidine-1-carboxamide is sourced from PubChem (CID 86762959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).