About (3R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]pyrrolidine-3-carboxamide
(3R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]pyrrolidine-3-carboxamide (PubChem CID 171442744) has the molecular formula C23H26ClN5O4S
and a molecular weight of 504.01 g/mol. Its IUPAC name is (3R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]pyrrolidine-3-carboxamide.
Molecular Properties
| Compound Name | (3R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]pyrrolidine-3-carboxamide |
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| PubChem CID | 171442744 |
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| Molecular Formula | C23H26ClN5O4S |
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| Molecular Weight | 504.01 g/mol |
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| Exact Mass | 503.14 |
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| IUPAC Name | (3R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]pyrrolidine-3-carboxamide |
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| SMILES | Cc1cc(S(=O)(=O)N2CC[C@@H](C(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)C2)c2[nH]ncc2c1 |
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| InChI | InChI=1S/C23H26ClN5O4S/c1-15-10-17-13-25-27-22(17)21(11-15)34(31,32)29-5-4-16(14-29)23(30)26-18-2-3-20(19(24)12-18)28-6-8-33-9-7-28/h2-3,10-13,16H,4-9,14H2,1H3,(H,25,27)(H,26,30)/t16-/m1/s1 |
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| InChIKey | OQOHBUZUAOOWSA-MRXNPFEDSA-N |
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| XLogP | 3.01 |
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| TPSA | 107.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.01 |
| LogP ≤ 5 | 3.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]pyrrolidine-3-carboxamide (CID 171442744) is (3R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]pyrrolidine-3-carboxamide is Cc1cc(S(=O)(=O)N2CC[C@@H](C(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)C2)c2[nH]ncc2c1.
What is the InChIKey of (3R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]pyrrolidine-3-carboxamide?
The InChIKey is OQOHBUZUAOOWSA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26ClN5O4S/c1-15-10-17-13-25-27-22(17)21(11-15)34(31,32)29-5-4-16(14-29)23(30)26-18-2-3-20(19(24)12-18)28-6-8-33-9-7-28/h2-3,10-13,16H,4-9,14H2,1H3,(H,25,27)(H,26,30)/t16-/m1/s1.
What are the key properties of (3R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]pyrrolidine-3-carboxamide?
(3R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]pyrrolidine-3-carboxamide has a molecular weight of 504.01 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 171442744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).