About N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide (PubChem CID 129226873) has the molecular formula C31H41N5O2
and a molecular weight of 515.70 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide |
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| PubChem CID | 129226873 |
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| Molecular Formula | C31H41N5O2 |
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| Molecular Weight | 515.70 g/mol |
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| Exact Mass | 515.33 |
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| IUPAC Name | N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide |
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| SMILES | C#Cc1ccccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1 |
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| InChI | InChI=1S/C31H41N5O2/c1-2-23-11-4-7-16-27(23)29-22-28(34-36(29)26-14-5-6-15-26)31(38)33-25(17-20-35-18-8-3-9-19-35)21-30(37)32-24-12-10-13-24/h1,4,7,11,16,22,24-26H,3,5-6,8-10,12-15,17-21H2,(H,32,37)(H,33,38)/t25-/m0/s1 |
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| InChIKey | KJQCOHOMZZPYHE-VWLOTQADSA-N |
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| XLogP | 4.68 |
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| TPSA | 79.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.70 |
| LogP ≤ 5 | 4.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide (CID 129226873) is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide is C#Cc1ccccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1.
What is the InChIKey of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide?
The InChIKey is KJQCOHOMZZPYHE-VWLOTQADSA-N. The full InChI is InChI=1S/C31H41N5O2/c1-2-23-11-4-7-16-27(23)29-22-28(34-36(29)26-14-5-6-15-26)31(38)33-25(17-20-35-18-8-3-9-19-35)21-30(37)32-24-12-10-13-24/h1,4,7,11,16,22,24-26H,3,5-6,8-10,12-15,17-21H2,(H,32,37)(H,33,38)/t25-/m0/s1.
What are the key properties of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide?
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide has a molecular weight of 515.70 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 129226873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).