About N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-cyclopropylphenyl)pyrazole-3-carboxamide
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-cyclopropylphenyl)pyrazole-3-carboxamide (PubChem CID 129226854) has the molecular formula C32H45N5O2
and a molecular weight of 531.75 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-cyclopropylphenyl)pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-cyclopropylphenyl)pyrazole-3-carboxamide |
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| PubChem CID | 129226854 |
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| Molecular Formula | C32H45N5O2 |
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| Molecular Weight | 531.75 g/mol |
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| Exact Mass | 531.36 |
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| IUPAC Name | N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-cyclopropylphenyl)pyrazole-3-carboxamide |
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| SMILES | O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccccc2C2CC2)n(C2CCCC2)n1)NC1CCC1 |
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| InChI | InChI=1S/C32H45N5O2/c38-31(33-24-9-8-10-24)21-25(17-20-36-18-6-1-7-19-36)34-32(39)29-22-30(37(35-29)26-11-2-3-12-26)28-14-5-4-13-27(28)23-15-16-23/h4-5,13-14,22-26H,1-3,6-12,15-21H2,(H,33,38)(H,34,39)/t25-/m0/s1 |
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| InChIKey | LMPWVMXWDCGRQR-VWLOTQADSA-N |
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| XLogP | 5.58 |
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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 | 531.75 |
| LogP ≤ 5 | 5.58 |
| 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-cyclopropylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-cyclopropylphenyl)pyrazole-3-carboxamide (CID 129226854) is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-cyclopropylphenyl)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-cyclopropylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-cyclopropylphenyl)pyrazole-3-carboxamide is O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccccc2C2CC2)n(C2CCCC2)n1)NC1CCC1.
What is the InChIKey of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-cyclopropylphenyl)pyrazole-3-carboxamide?
The InChIKey is LMPWVMXWDCGRQR-VWLOTQADSA-N. The full InChI is InChI=1S/C32H45N5O2/c38-31(33-24-9-8-10-24)21-25(17-20-36-18-6-1-7-19-36)34-32(39)29-22-30(37(35-29)26-11-2-3-12-26)28-14-5-4-13-27(28)23-15-16-23/h4-5,13-14,22-26H,1-3,6-12,15-21H2,(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-cyclopropylphenyl)pyrazole-3-carboxamide?
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-cyclopropylphenyl)pyrazole-3-carboxamide has a molecular weight of 531.75 g/mol, XLogP of 5.58, 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-cyclopropylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 129226854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).