About N-(4-bromo-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride
N-(4-bromo-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride (PubChem CID 87898369) has the molecular formula C19H17BrClFN6O3
and a molecular weight of 511.74 g/mol. Its IUPAC name is N-(4-bromo-3-cyano-5-methyl-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-methyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride |
|---|
| PubChem CID | 87898369 |
|---|
| Molecular Formula | C19H17BrClFN6O3 |
|---|
| Molecular Weight | 511.74 g/mol |
|---|
| Exact Mass | 510.02 |
|---|
| IUPAC Name | N-(4-bromo-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride |
|---|
| SMILES | Cc1[nH]c(C(=O)N(C(=O)F)C2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)c(C#N)c1Br |
|---|
| InChI | InChI=1S/C19H17BrClFN6O3/c1-9-15(20)12(8-23)16(25-9)18(30)28(19(22)31)11-2-4-27(5-3-11)14-7-10(17(24)29)6-13(21)26-14/h6-7,11,25H,2-5H2,1H3,(H2,24,29) |
|---|
| InChIKey | UIIDZFGVVUWHES-UHFFFAOYSA-N |
|---|
| XLogP | 3.31 |
|---|
| TPSA | 136.18 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 511.74 |
| LogP ≤ 5 | 3.31 |
| 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'} |
|---|
Analyze N-(4-bromo-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-(4-bromo-3-cyano-5-methyl-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-methyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride (CID 87898369) is N-(4-bromo-3-cyano-5-methyl-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-methyl-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-methyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride is Cc1[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-methyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride?
The InChIKey is UIIDZFGVVUWHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClFN6O3/c1-9-15(20)12(8-23)16(25-9)18(30)28(19(22)31)11-2-4-27(5-3-11)14-7-10(17(24)29)6-13(21)26-14/h6-7,11,25H,2-5H2,1H3,(H2,24,29).
What are the key properties of N-(4-bromo-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride?
N-(4-bromo-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride has a molecular weight of 511.74 g/mol, XLogP of 3.31, 4 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-methyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride is sourced from PubChem (CID 87898369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).