About 1-[[2-[(6-morpholin-4-ylsulfonyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one
1-[[2-[(6-morpholin-4-ylsulfonyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one (PubChem CID 69082543) has the molecular formula C26H26F3N5O5S
and a molecular weight of 577.59 g/mol. Its IUPAC name is 1-[[2-[(6-morpholin-4-ylsulfonyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | 1-[[2-[(6-morpholin-4-ylsulfonyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one |
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| PubChem CID | 69082543 |
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| Molecular Formula | C26H26F3N5O5S |
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| Molecular Weight | 577.59 g/mol |
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| Exact Mass | 577.16 |
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| IUPAC Name | 1-[[2-[(6-morpholin-4-ylsulfonyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one |
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| SMILES | O=C1CCCN1Cc1cc(Nc2ccc(C(F)(F)F)cn2)ccc1Oc1ccc(S(=O)(=O)N2CCOCC2)nc1 |
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| InChI | InChI=1S/C26H26F3N5O5S/c27-26(28,29)19-3-7-23(30-15-19)32-20-4-6-22(18(14-20)17-33-9-1-2-25(33)35)39-21-5-8-24(31-16-21)40(36,37)34-10-12-38-13-11-34/h3-8,14-16H,1-2,9-13,17H2,(H,30,32) |
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| InChIKey | MKUVNIYWWVEOGR-UHFFFAOYSA-N |
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| XLogP | 4.17 |
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| TPSA | 113.96 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 577.59 |
| LogP ≤ 5 | 4.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[2-[(6-morpholin-4-ylsulfonyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[2-[(6-morpholin-4-ylsulfonyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one (CID 69082543) is 1-[[2-[(6-morpholin-4-ylsulfonyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[2-[(6-morpholin-4-ylsulfonyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[2-[(6-morpholin-4-ylsulfonyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1cc(Nc2ccc(C(F)(F)F)cn2)ccc1Oc1ccc(S(=O)(=O)N2CCOCC2)nc1.
What is the InChIKey of 1-[[2-[(6-morpholin-4-ylsulfonyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is MKUVNIYWWVEOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O5S/c27-26(28,29)19-3-7-23(30-15-19)32-20-4-6-22(18(14-20)17-33-9-1-2-25(33)35)39-21-5-8-24(31-16-21)40(36,37)34-10-12-38-13-11-34/h3-8,14-16H,1-2,9-13,17H2,(H,30,32).
What are the key properties of 1-[[2-[(6-morpholin-4-ylsulfonyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one?
1-[[2-[(6-morpholin-4-ylsulfonyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 577.59 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(6-morpholin-4-ylsulfonyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69082543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).