About 5-bromo-2-(4-chlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
5-bromo-2-(4-chlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (PubChem CID 46869438) has the molecular formula C27H28BrClN4O4
and a molecular weight of 587.90 g/mol. Its IUPAC name is 5-bromo-2-(4-chlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 5-bromo-2-(4-chlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide |
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| PubChem CID | 46869438 |
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| Molecular Formula | C27H28BrClN4O4 |
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| Molecular Weight | 587.90 g/mol |
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| Exact Mass | 586.10 |
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| IUPAC Name | 5-bromo-2-(4-chlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide |
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| SMILES | CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cc(Br)cnc2Oc2ccc(Cl)cc2)CC1 |
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| InChI | InChI=1S/C27H28BrClN4O4/c1-32-11-13-33(14-12-32)27(35)24(18-36-17-19-5-3-2-4-6-19)31-25(34)23-15-20(28)16-30-26(23)37-22-9-7-21(29)8-10-22/h2-10,15-16,24H,11-14,17-18H2,1H3,(H,31,34)/t24-/m1/s1 |
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| InChIKey | AQULARYXMWMRLY-XMMPIXPASA-N |
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| XLogP | 4.38 |
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| TPSA | 84.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 587.90 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-bromo-2-(4-chlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-2-(4-chlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (CID 46869438) is 5-bromo-2-(4-chlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-2-(4-chlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-2-(4-chlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cc(Br)cnc2Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-bromo-2-(4-chlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The InChIKey is AQULARYXMWMRLY-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28BrClN4O4/c1-32-11-13-33(14-12-32)27(35)24(18-36-17-19-5-3-2-4-6-19)31-25(34)23-15-20(28)16-30-26(23)37-22-9-7-21(29)8-10-22/h2-10,15-16,24H,11-14,17-18H2,1H3,(H,31,34)/t24-/m1/s1.
What are the key properties of 5-bromo-2-(4-chlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
5-bromo-2-(4-chlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide has a molecular weight of 587.90 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-chlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46869438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).