About N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide
N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide (PubChem CID 140623011) has the molecular formula C20H34F3N5O
and a molecular weight of 417.52 g/mol. Its IUPAC name is N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide |
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| PubChem CID | 140623011 |
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| Molecular Formula | C20H34F3N5O |
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| Molecular Weight | 417.52 g/mol |
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| Exact Mass | 417.27 |
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| IUPAC Name | N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide |
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| SMILES | CC(C)N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCC(F)CC1 |
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| InChI | InChI=1S/C20H34F3N5O/c1-11(2)24-20(26-19(29)12-3-5-14(21)6-4-12)25-18-10-17(27-28-18)13-7-15(22)9-16(23)8-13/h11-18,27-28H,3-10H2,1-2H3,(H2,24,25,26,29) |
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| InChIKey | YXUGQLMRXPQSRT-UHFFFAOYSA-N |
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| XLogP | 2.65 |
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| TPSA | 77.55 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 29 |
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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 | 417.52 |
| LogP ≤ 5 | 2.65 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
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-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide (CID 140623011) is N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide is CC(C)N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCC(F)CC1.
What is the InChIKey of N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide?
The InChIKey is YXUGQLMRXPQSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F3N5O/c1-11(2)24-20(26-19(29)12-3-5-14(21)6-4-12)25-18-10-17(27-28-18)13-7-15(22)9-16(23)8-13/h11-18,27-28H,3-10H2,1-2H3,(H2,24,25,26,29).
What are the key properties of N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide?
N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide has a molecular weight of 417.52 g/mol, XLogP of 2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).