About N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374881) has the molecular formula C24H25ClFN7
and a molecular weight of 465.96 g/mol. Its IUPAC name is N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.
Molecular Properties
| Compound Name | N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide |
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| PubChem CID | 163374881 |
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| Molecular Formula | C24H25ClFN7 |
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| Molecular Weight | 465.96 g/mol |
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| Exact Mass | 465.18 |
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| IUPAC Name | N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide |
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| SMILES | Cn1cc(-c2cc3c(NC4CCCCC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1 |
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| InChI | InChI=1S/C24H25ClFN7/c1-32-13-16(11-28-32)15-9-22-23(30-18-5-3-2-4-6-18)19(12-29-33(22)14-15)24(27)31-21-10-17(26)7-8-20(21)25/h7-14,18,30H,2-6H2,1H3,(H2,27,31) |
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| InChIKey | MINGEEZGMBTKRW-UHFFFAOYSA-N |
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| XLogP | 5.31 |
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| TPSA | 85.53 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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 465.96 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374881) is N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is Cn1cc(-c2cc3c(NC4CCCCC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1.
What is the InChIKey of N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is MINGEEZGMBTKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7/c1-32-13-16(11-28-32)15-9-22-23(30-18-5-3-2-4-6-18)19(12-29-33(22)14-15)24(27)31-21-10-17(26)7-8-20(21)25/h7-14,18,30H,2-6H2,1H3,(H2,27,31).
What are the key properties of N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 465.96 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).