About N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethyl-4-fluorophenyl)pyrazole-3-carboxamide
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethyl-4-fluorophenyl)pyrazole-3-carboxamide (PubChem CID 129226319) has the molecular formula C31H44FN5O2
and a molecular weight of 537.72 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethyl-4-fluorophenyl)pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethyl-4-fluorophenyl)pyrazole-3-carboxamide |
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| PubChem CID | 129226319 |
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| Molecular Formula | C31H44FN5O2 |
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| Molecular Weight | 537.72 g/mol |
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| Exact Mass | 537.35 |
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| IUPAC Name | N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethyl-4-fluorophenyl)pyrazole-3-carboxamide |
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| SMILES | CCc1cc(F)ccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1 |
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| InChI | InChI=1S/C31H44FN5O2/c1-2-22-19-23(32)13-14-27(22)29-21-28(35-37(29)26-11-4-5-12-26)31(39)34-25(15-18-36-16-6-3-7-17-36)20-30(38)33-24-9-8-10-24/h13-14,19,21,24-26H,2-12,15-18,20H2,1H3,(H,33,38)(H,34,39)/t25-/m0/s1 |
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| InChIKey | MRNKIVPOLKWQTQ-VWLOTQADSA-N |
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| XLogP | 5.40 |
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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 | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.72 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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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-ethyl-4-fluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethyl-4-fluorophenyl)pyrazole-3-carboxamide (CID 129226319) is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethyl-4-fluorophenyl)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-ethyl-4-fluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethyl-4-fluorophenyl)pyrazole-3-carboxamide is CCc1cc(F)ccc1-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-ethyl-4-fluorophenyl)pyrazole-3-carboxamide?
The InChIKey is MRNKIVPOLKWQTQ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H44FN5O2/c1-2-22-19-23(32)13-14-27(22)29-21-28(35-37(29)26-11-4-5-12-26)31(39)34-25(15-18-36-16-6-3-7-17-36)20-30(38)33-24-9-8-10-24/h13-14,19,21,24-26H,2-12,15-18,20H2,1H3,(H,33,38)(H,34,39)/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-ethyl-4-fluorophenyl)pyrazole-3-carboxamide?
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethyl-4-fluorophenyl)pyrazole-3-carboxamide has a molecular weight of 537.72 g/mol, XLogP of 5.40, 11 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-ethyl-4-fluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 129226319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).