About 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 59753637) has the molecular formula C29H28ClFN4O3
and a molecular weight of 535.02 g/mol. Its IUPAC name is 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide |
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| PubChem CID | 59753637 |
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| Molecular Formula | C29H28ClFN4O3 |
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| Molecular Weight | 535.02 g/mol |
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| Exact Mass | 534.18 |
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| IUPAC Name | 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide |
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| SMILES | O=C(NC(Cc1ccc(F)cc1)C(=O)N1CCC(OCc2ccccc2)CC1)c1cc2cc(Cl)ncc2[nH]1 |
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| InChI | InChI=1S/C29H28ClFN4O3/c30-27-16-21-15-24(33-26(21)17-32-27)28(36)34-25(14-19-6-8-22(31)9-7-19)29(37)35-12-10-23(11-13-35)38-18-20-4-2-1-3-5-20/h1-9,15-17,23,25,33H,10-14,18H2,(H,34,36) |
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| InChIKey | MXNIVTYXAHUVRT-UHFFFAOYSA-N |
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| XLogP | 4.90 |
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| TPSA | 87.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.02 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 59753637) is 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is O=C(NC(Cc1ccc(F)cc1)C(=O)N1CCC(OCc2ccccc2)CC1)c1cc2cc(Cl)ncc2[nH]1.
What is the InChIKey of 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is MXNIVTYXAHUVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O3/c30-27-16-21-15-24(33-26(21)17-32-27)28(36)34-25(14-19-6-8-22(31)9-7-19)29(37)35-12-10-23(11-13-35)38-18-20-4-2-1-3-5-20/h1-9,15-17,23,25,33H,10-14,18H2,(H,34,36).
What are the key properties of 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 535.02 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 59753637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).