About 4-[1-amino-2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
4-[1-amino-2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (PubChem CID 90290849) has the molecular formula C24H28ClFN4O2
and a molecular weight of 458.97 g/mol. Its IUPAC name is 4-[1-amino-2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | 4-[1-amino-2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide |
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| PubChem CID | 90290849 |
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| Molecular Formula | C24H28ClFN4O2 |
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| Molecular Weight | 458.97 g/mol |
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| Exact Mass | 458.19 |
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| IUPAC Name | 4-[1-amino-2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide |
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| SMILES | NC(C(=O)NCC1(c2ccc(Cl)cc2F)CC1)C1CCC(C(=O)Nc2ccncc2)CC1 |
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| InChI | InChI=1S/C24H28ClFN4O2/c25-17-5-6-19(20(26)13-17)24(9-10-24)14-29-23(32)21(27)15-1-3-16(4-2-15)22(31)30-18-7-11-28-12-8-18/h5-8,11-13,15-16,21H,1-4,9-10,14,27H2,(H,29,32)(H,28,30,31) |
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| InChIKey | ZNOWAJJFNAHOEB-UHFFFAOYSA-N |
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| XLogP | 3.79 |
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| TPSA | 97.11 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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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 | 458.97 |
| LogP ≤ 5 | 3.79 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-amino-2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[1-amino-2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (CID 90290849) is 4-[1-amino-2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[1-amino-2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[1-amino-2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is NC(C(=O)NCC1(c2ccc(Cl)cc2F)CC1)C1CCC(C(=O)Nc2ccncc2)CC1.
What is the InChIKey of 4-[1-amino-2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The InChIKey is ZNOWAJJFNAHOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O2/c25-17-5-6-19(20(26)13-17)24(9-10-24)14-29-23(32)21(27)15-1-3-16(4-2-15)22(31)30-18-7-11-28-12-8-18/h5-8,11-13,15-16,21H,1-4,9-10,14,27H2,(H,29,32)(H,28,30,31).
What are the key properties of 4-[1-amino-2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
4-[1-amino-2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide has a molecular weight of 458.97 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 90290849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).