About 5-[5-[3-benzyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
5-[5-[3-benzyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (PubChem CID 166916224) has the molecular formula C30H29F3N4O2
and a molecular weight of 534.58 g/mol. Its IUPAC name is 5-[5-[3-benzyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.
Molecular Properties
| Compound Name | 5-[5-[3-benzyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one |
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| PubChem CID | 166916224 |
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| Molecular Formula | C30H29F3N4O2 |
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| Molecular Weight | 534.58 g/mol |
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| Exact Mass | 534.22 |
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| IUPAC Name | 5-[5-[3-benzyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one |
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| SMILES | Cc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(C(=O)C2(C(F)(F)F)CC2)C1 |
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| InChI | InChI=1S/C30H29F3N4O2/c1-20-14-25-22(17-34-37(25)23-8-9-26(38)35(2)18-23)15-24(20)28(16-21-6-4-3-5-7-21)12-13-36(19-28)27(39)29(10-11-29)30(31,32)33/h3-9,14-15,17-18H,10-13,16,19H2,1-2H3 |
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| InChIKey | NNOPKRBCCNPRDI-UHFFFAOYSA-N |
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| XLogP | 5.09 |
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| TPSA | 60.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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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 | 534.58 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 5-[5-[3-benzyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-[3-benzyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (CID 166916224) is 5-[5-[3-benzyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-[3-benzyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-[3-benzyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is Cc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(C(=O)C2(C(F)(F)F)CC2)C1.
What is the InChIKey of 5-[5-[3-benzyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The InChIKey is NNOPKRBCCNPRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O2/c1-20-14-25-22(17-34-37(25)23-8-9-26(38)35(2)18-23)15-24(20)28(16-21-6-4-3-5-7-21)12-13-36(19-28)27(39)29(10-11-29)30(31,32)33/h3-9,14-15,17-18H,10-13,16,19H2,1-2H3.
What are the key properties of 5-[5-[3-benzyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
5-[5-[3-benzyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one has a molecular weight of 534.58 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-benzyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 166916224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).