About 3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 90726235) has the molecular formula C24H27ClN4O4
and a molecular weight of 470.96 g/mol. Its IUPAC name is 3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.
Molecular Properties
| Compound Name | 3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide |
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| PubChem CID | 90726235 |
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| Molecular Formula | C24H27ClN4O4 |
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| Molecular Weight | 470.96 g/mol |
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| Exact Mass | 470.17 |
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| IUPAC Name | 3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide |
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| SMILES | O=C(C=Cc1cnc(N[C@@H]2CCN(C(=O)c3ccccc3)C2)c(Cl)c1)NOC1CCCCO1 |
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| InChI | InChI=1S/C24H27ClN4O4/c25-20-14-17(9-10-21(30)28-33-22-8-4-5-13-32-22)15-26-23(20)27-19-11-12-29(16-19)24(31)18-6-2-1-3-7-18/h1-3,6-7,9-10,14-15,19,22H,4-5,8,11-13,16H2,(H,26,27)(H,28,30)/t19-,22?/m1/s1 |
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| InChIKey | KOERXXIVVWUMCC-LCQOSCCDSA-N |
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| XLogP | 3.65 |
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| TPSA | 92.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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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 | 470.96 |
| LogP ≤ 5 | 3.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of 3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 90726235) is 3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for 3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for 3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(C=Cc1cnc(N[C@@H]2CCN(C(=O)c3ccccc3)C2)c(Cl)c1)NOC1CCCCO1.
What is the InChIKey of 3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is KOERXXIVVWUMCC-LCQOSCCDSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c25-20-14-17(9-10-21(30)28-33-22-8-4-5-13-32-22)15-26-23(20)27-19-11-12-29(16-19)24(31)18-6-2-1-3-7-18/h1-3,6-7,9-10,14-15,19,22H,4-5,8,11-13,16H2,(H,26,27)(H,28,30)/t19-,22?/m1/s1.
What are the key properties of 3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 470.96 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 90726235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).