4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
C49H54F6N6O12 — CID 158481761
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O)[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(=O)O.COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@H](O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H28F3N3O6.C24H26F3N3O6/c1-24(2,3)37-23(35)31-10-9-19(33)21(31)18(32)7-5-14-11-17(29-13-16(14)22(34)36-4)15-6-8-20(30-12-15)25(26,27)28;1-23(2,3)36-22(35)30-9-8-18(32)20(30)17(31)6-4-13-10-16(28-12-15(13)21(33)34)14-5-7-19(29-11-14)24(25,26)27/h6,8,11-13,19,21,33H,5,7,9-10H2,1-4H3;5,7,10-12,18,20,32H,4,6,8-9H2,1-3H3,(H,33,34)/t19-,21-;18-,20-/m11/s1
InChIKeyHHPHMUPXDGVDPT-ABTMMWLVSA-N
MW1032.99 g/mol
LogP7.55
Rot. Bonds12
About 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 158481761) has the molecular formula C49H54F6N6O12 and a molecular weight of 1032.99 g/mol. Its IUPAC name is 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.
Molecular Properties
| Compound Name | 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate |
|---|---|
| PubChem CID | 158481761 |
| Molecular Formula | C49H54F6N6O12 |
| Molecular Weight | 1032.99 g/mol |
| Exact Mass | 1032.37 |
| IUPAC Name | 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate |
| SMILES | CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(=O)O.COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@H](O)CCN1C(=O)OC(C)(C)C |
| InChI | InChI=1S/C25H28F3N3O6.C24H26F3N3O6/c1-24(2,3)37-23(35)31-10-9-19(33)21(31)18(32)7-5-14-11-17(29-13-16(14)22(34)36-4)15-6-8-20(30-12-15)25(26,27)28;1-23(2,3)36-22(35)30-9-8-18(32)20(30)17(31)6-4-13-10-16(28-12-15(13)21(33)34)14-5-7-19(29-11-14)24(25,26)27/h6,8,11-13,19,21,33H,5,7,9-10H2,1-4H3;5,7,10-12,18,20,32H,4,6,8-9H2,1-3H3,(H,33,34)/t19-,21-;18-,20-/m11/s1 |
| InChIKey | HHPHMUPXDGVDPT-ABTMMWLVSA-N |
| XLogP | 7.55 |
| TPSA | 248.84 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 73 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1032.99 |
| LogP ≤ 5 | 7.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (CID 158481761) is 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(=O)O.COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@H](O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is HHPHMUPXDGVDPT-ABTMMWLVSA-N. The full InChI is InChI=1S/C25H28F3N3O6.C24H26F3N3O6/c1-24(2,3)37-23(35)31-10-9-19(33)21(31)18(32)7-5-14-11-17(29-13-16(14)22(34)36-4)15-6-8-20(30-12-15)25(26,27)28;1-23(2,3)36-22(35)30-9-8-18(32)20(30)17(31)6-4-13-10-16(28-12-15(13)21(33)34)14-5-7-19(29-11-14)24(25,26)27/h6,8,11-13,19,21,33H,5,7,9-10H2,1-4H3;5,7,10-12,18,20,32H,4,6,8-9H2,1-3H3,(H,33,34)/t19-,21-;18-,20-/m11/s1.
What are the key properties of 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 1032.99 g/mol, XLogP of 7.55, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 158481761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158481761 — identifiers, structure, computed properties (public domain)
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