About (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]propanamide
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]propanamide (PubChem CID 10074262) has the molecular formula C24H29ClN4O3S
and a molecular weight of 489.04 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]propanamide.
Molecular Properties
| Compound Name | (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]propanamide |
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| PubChem CID | 10074262 |
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| Molecular Formula | C24H29ClN4O3S |
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| Molecular Weight | 489.04 g/mol |
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| Exact Mass | 488.16 |
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| IUPAC Name | (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]propanamide |
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| SMILES | CN(C)CC#Cc1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1 |
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| InChI | InChI=1S/C24H29ClN4O3S/c1-29(2)12-6-9-19-15-27-23(16-26-19)28-24(30)20(13-17-7-4-5-8-17)18-10-11-22(21(25)14-18)33(3,31)32/h10-11,14-17,20H,4-5,7-8,12-13H2,1-3H3,(H,27,28,30)/t20-/m1/s1 |
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| InChIKey | OJWKFRQGNQMXJY-HXUWFJFHSA-N |
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| XLogP | 3.75 |
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| TPSA | 92.26 Ų |
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| H-Bond Donors | 1 |
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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 | 489.04 |
| LogP ≤ 5 | 3.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]propanamide (CID 10074262) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]propanamide is CN(C)CC#Cc1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]propanamide?
The InChIKey is OJWKFRQGNQMXJY-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29ClN4O3S/c1-29(2)12-6-9-19-15-27-23(16-26-19)28-24(30)20(13-17-7-4-5-8-17)18-10-11-22(21(25)14-18)33(3,31)32/h10-11,14-17,20H,4-5,7-8,12-13H2,1-3H3,(H,27,28,30)/t20-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]propanamide?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]propanamide has a molecular weight of 489.04 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 10074262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).