About methyl 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate
methyl 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 19419659) has the molecular formula C21H24FN5O4
and a molecular weight of 429.45 g/mol. Its IUPAC name is methyl 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | methyl 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate |
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| PubChem CID | 19419659 |
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| Molecular Formula | C21H24FN5O4 |
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| Molecular Weight | 429.45 g/mol |
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| Exact Mass | 429.18 |
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| IUPAC Name | methyl 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate |
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| SMILES | [H]/N=C(\N)c1ccc(-c2cc(C(=O)NC3CCC(C(=O)OC)CC3)c(=O)n(C)n2)c(F)c1 |
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| InChI | InChI=1S/C21H24FN5O4/c1-27-20(29)15(19(28)25-13-6-3-11(4-7-13)21(30)31-2)10-17(26-27)14-8-5-12(18(23)24)9-16(14)22/h5,8-11,13H,3-4,6-7H2,1-2H3,(H3,23,24)(H,25,28) |
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| InChIKey | QGNTYLJEEBSVOX-UHFFFAOYSA-N |
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| XLogP | 1.33 |
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| TPSA | 140.16 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 429.45 |
| LogP ≤ 5 | 1.33 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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 methyl 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate (CID 19419659) is methyl 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate is [H]/N=C(\N)c1ccc(-c2cc(C(=O)NC3CCC(C(=O)OC)CC3)c(=O)n(C)n2)c(F)c1.
What is the InChIKey of methyl 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is QGNTYLJEEBSVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O4/c1-27-20(29)15(19(28)25-13-6-3-11(4-7-13)21(30)31-2)10-17(26-27)14-8-5-12(18(23)24)9-16(14)22/h5,8-11,13H,3-4,6-7H2,1-2H3,(H3,23,24)(H,25,28).
What are the key properties of methyl 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 429.45 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 19419659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).