About N-(4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride
N-(4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride (PubChem CID 87898639) has the molecular formula C20H19BrClFN6O3
and a molecular weight of 525.77 g/mol. Its IUPAC name is N-(4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride.
Molecular Properties
| Compound Name | N-(4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride |
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| PubChem CID | 87898639 |
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| Molecular Formula | C20H19BrClFN6O3 |
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| Molecular Weight | 525.77 g/mol |
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| Exact Mass | 524.04 |
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| IUPAC Name | N-(4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride |
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| SMILES | CCc1[nH]c(C(=O)N(C(=O)F)C2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)c(C#N)c1Br |
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| InChI | InChI=1S/C20H19BrClFN6O3/c1-2-13-16(21)12(9-24)17(26-13)19(31)29(20(23)32)11-3-5-28(6-4-11)15-8-10(18(25)30)7-14(22)27-15/h7-8,11,26H,2-6H2,1H3,(H2,25,30) |
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| InChIKey | MZDCNGJTSFDHFY-UHFFFAOYSA-N |
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| XLogP | 3.56 |
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| TPSA | 136.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.77 |
| LogP ≤ 5 | 3.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride?
The IUPAC name of N-(4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride (CID 87898639) is N-(4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride.
What is the SMILES notation for N-(4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride?
The canonical SMILES for N-(4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride is CCc1[nH]c(C(=O)N(C(=O)F)C2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)c(C#N)c1Br.
What is the InChIKey of N-(4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride?
The InChIKey is MZDCNGJTSFDHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClFN6O3/c1-2-13-16(21)12(9-24)17(26-13)19(31)29(20(23)32)11-3-5-28(6-4-11)15-8-10(18(25)30)7-14(22)27-15/h7-8,11,26H,2-6H2,1H3,(H2,25,30).
What are the key properties of N-(4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride?
N-(4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride has a molecular weight of 525.77 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride is sourced from PubChem (CID 87898639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).