About N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(3-formylindazol-1-yl)-N-(4-hydroxycyclohexyl)acetamide
N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(3-formylindazol-1-yl)-N-(4-hydroxycyclohexyl)acetamide (PubChem CID 130324935) has the molecular formula C25H26ClFN4O4
and a molecular weight of 500.96 g/mol. Its IUPAC name is N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(3-formylindazol-1-yl)-N-(4-hydroxycyclohexyl)acetamide.
Molecular Properties
| Compound Name | N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(3-formylindazol-1-yl)-N-(4-hydroxycyclohexyl)acetamide |
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| PubChem CID | 130324935 |
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| Molecular Formula | C25H26ClFN4O4 |
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| Molecular Weight | 500.96 g/mol |
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| Exact Mass | 500.16 |
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| IUPAC Name | N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(3-formylindazol-1-yl)-N-(4-hydroxycyclohexyl)acetamide |
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| SMILES | O=Cc1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCC(O)CC2)c2ccccc12 |
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| InChI | InChI=1S/C25H26ClFN4O4/c26-20-6-3-4-16(25(20)27)12-28-23(34)13-30(17-8-10-18(33)11-9-17)24(35)14-31-22-7-2-1-5-19(22)21(15-32)29-31/h1-7,15,17-18,33H,8-14H2,(H,28,34) |
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| InChIKey | PTWNCMGDRFEWMB-UHFFFAOYSA-N |
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| XLogP | 3.09 |
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| TPSA | 104.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.96 |
| LogP ≤ 5 | 3.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(3-formylindazol-1-yl)-N-(4-hydroxycyclohexyl)acetamide?
The IUPAC name of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(3-formylindazol-1-yl)-N-(4-hydroxycyclohexyl)acetamide (CID 130324935) is N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(3-formylindazol-1-yl)-N-(4-hydroxycyclohexyl)acetamide.
What is the SMILES notation for N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(3-formylindazol-1-yl)-N-(4-hydroxycyclohexyl)acetamide?
The canonical SMILES for N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(3-formylindazol-1-yl)-N-(4-hydroxycyclohexyl)acetamide is O=Cc1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCC(O)CC2)c2ccccc12.
What is the InChIKey of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(3-formylindazol-1-yl)-N-(4-hydroxycyclohexyl)acetamide?
The InChIKey is PTWNCMGDRFEWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O4/c26-20-6-3-4-16(25(20)27)12-28-23(34)13-30(17-8-10-18(33)11-9-17)24(35)14-31-22-7-2-1-5-19(22)21(15-32)29-31/h1-7,15,17-18,33H,8-14H2,(H,28,34).
What are the key properties of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(3-formylindazol-1-yl)-N-(4-hydroxycyclohexyl)acetamide?
N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(3-formylindazol-1-yl)-N-(4-hydroxycyclohexyl)acetamide has a molecular weight of 500.96 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(3-formylindazol-1-yl)-N-(4-hydroxycyclohexyl)acetamide is sourced from PubChem (CID 130324935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).