About tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane
tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane (PubChem CID 144826383) has the molecular formula C24H32F3N5O4
and a molecular weight of 511.55 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane.
Molecular Properties
| Compound Name | tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane |
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| PubChem CID | 144826383 |
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| Molecular Formula | C24H32F3N5O4 |
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| Molecular Weight | 511.55 g/mol |
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| Exact Mass | 511.24 |
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| IUPAC Name | tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane |
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| SMILES | CC.CC1C(O)CC(C(=O)NCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C22H26F3N5O4.C2H6/c1-12-17(31)8-16(30(12)20(33)34-21(2,3)4)18(32)27-9-13-5-6-26-15(7-13)14-10-28-19(29-11-14)22(23,24)25;1-2/h5-7,10-12,16-17,31H,8-9H2,1-4H3,(H,27,32);1-2H3 |
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| InChIKey | GYFMKETVZVGIMP-UHFFFAOYSA-N |
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| XLogP | 3.96 |
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| TPSA | 117.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.55 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane (CID 144826383) is tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane is CC.CC1C(O)CC(C(=O)NCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane?
The InChIKey is GYFMKETVZVGIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O4.C2H6/c1-12-17(31)8-16(30(12)20(33)34-21(2,3)4)18(32)27-9-13-5-6-26-15(7-13)14-10-28-19(29-11-14)22(23,24)25;1-2/h5-7,10-12,16-17,31H,8-9H2,1-4H3,(H,27,32);1-2H3.
What are the key properties of tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane?
tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane has a molecular weight of 511.55 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 144826383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).