About N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-fluoro-6-methoxyphenyl)pyrazole-3-carboxamide
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-fluoro-6-methoxyphenyl)pyrazole-3-carboxamide (PubChem CID 129226774) has the molecular formula C30H42FN5O3
and a molecular weight of 539.70 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-fluoro-6-methoxyphenyl)pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-fluoro-6-methoxyphenyl)pyrazole-3-carboxamide |
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| PubChem CID | 129226774 |
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| Molecular Formula | C30H42FN5O3 |
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| Molecular Weight | 539.70 g/mol |
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| Exact Mass | 539.33 |
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| IUPAC Name | N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-fluoro-6-methoxyphenyl)pyrazole-3-carboxamide |
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| SMILES | COc1cccc(F)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1 |
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| InChI | InChI=1S/C30H42FN5O3/c1-39-27-14-8-13-24(31)29(27)26-20-25(34-36(26)23-11-3-4-12-23)30(38)33-22(15-18-35-16-5-2-6-17-35)19-28(37)32-21-9-7-10-21/h8,13-14,20-23H,2-7,9-12,15-19H2,1H3,(H,32,37)(H,33,38)/t22-/m0/s1 |
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| InChIKey | DLJHFTASKDWISV-QFIPXVFZSA-N |
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| XLogP | 4.85 |
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| TPSA | 88.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.70 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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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-fluoro-6-methoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-fluoro-6-methoxyphenyl)pyrazole-3-carboxamide (CID 129226774) is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-fluoro-6-methoxyphenyl)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-fluoro-6-methoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-fluoro-6-methoxyphenyl)pyrazole-3-carboxamide is COc1cccc(F)c1-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-fluoro-6-methoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is DLJHFTASKDWISV-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H42FN5O3/c1-39-27-14-8-13-24(31)29(27)26-20-25(34-36(26)23-11-3-4-12-23)30(38)33-22(15-18-35-16-5-2-6-17-35)19-28(37)32-21-9-7-10-21/h8,13-14,20-23H,2-7,9-12,15-19H2,1H3,(H,32,37)(H,33,38)/t22-/m0/s1.
What are the key properties of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-fluoro-6-methoxyphenyl)pyrazole-3-carboxamide?
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-fluoro-6-methoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 539.70 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-fluoro-6-methoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 129226774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).