Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2S)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2R)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;methane
C75H85F3N8O13 — CID 159816589
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2S)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2R)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;methane
SMILESC.CCOC(=O)c1nc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)ccc1CC(C)COC.COC[C@@H](C)Cc1ccc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)nc1C(N)=O.COC[C@H](C)Cc1ccc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)nc1C(N)=O
InChIInChI=1S/C26H29FN2O5.2C24H26FN3O4.CH4/c1-5-34-24(30)23-19(14-17(2)16-33-4)7-9-22(28-23)20-15-18(6-8-21(20)27)10-11-26(32)12-13-29(3)25(26)31;2*1-15(14-32-3)12-17-5-7-20(27-21(17)22(26)29)18-13-16(4-6-19(18)25)8-9-24(31)10-11-28(2)23(24)30;/h6-9,15,17,32H,5,12-14,16H2,1-4H3;2*4-7,13,15,31H,10-12,14H2,1-3H3,(H2,26,29);1H4/t17?,26-;15-,24+;15-,24-;/m010./s1
InChIKeyNLRQHYHOKYDWLV-KSFLUBKBSA-N
MW1363.54 g/mol
LogP6.98
Rot. Bonds19
About Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2S)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2R)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;methane
Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2S)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2R)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;methane (PubChem CID 159816589) has the molecular formula C75H85F3N8O13 and a molecular weight of 1363.54 g/mol. Its IUPAC name is ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2S)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2R)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;methane.
Molecular Properties
| Compound Name | Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2S)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2R)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;methane |
|---|---|
| PubChem CID | 159816589 |
| Molecular Formula | C75H85F3N8O13 |
| Molecular Weight | 1363.54 g/mol |
| Exact Mass | 1362.62 |
| IUPAC Name | ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2S)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2R)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;methane |
| SMILES | C.CCOC(=O)c1nc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)ccc1CC(C)COC.COC[C@@H](C)Cc1ccc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)nc1C(N)=O.COC[C@H](C)Cc1ccc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)nc1C(N)=O |
| InChI | InChI=1S/C26H29FN2O5.2C24H26FN3O4.CH4/c1-5-34-24(30)23-19(14-17(2)16-33-4)7-9-22(28-23)20-15-18(6-8-21(20)27)10-11-26(32)12-13-29(3)25(26)31;2*1-15(14-32-3)12-17-5-7-20(27-21(17)22(26)29)18-13-16(4-6-19(18)25)8-9-24(31)10-11-28(2)23(24)30;/h6-9,15,17,32H,5,12-14,16H2,1-4H3;2*4-7,13,15,31H,10-12,14H2,1-3H3,(H2,26,29);1H4/t17?,26-;15-,24+;15-,24-;/m010./s1 |
| InChIKey | NLRQHYHOKYDWLV-KSFLUBKBSA-N |
| XLogP | 6.98 |
| TPSA | 300.46 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 99 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1363.54 |
| LogP ≤ 5 | 6.98 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2S)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2R)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;methane?
The IUPAC name of Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2S)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2R)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;methane (CID 159816589) is ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2S)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2R)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;methane.
What is the SMILES notation for Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2S)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2R)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;methane?
The canonical SMILES for Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2S)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2R)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;methane is C.CCOC(=O)c1nc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)ccc1CC(C)COC.COC[C@@H](C)Cc1ccc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)nc1C(N)=O.COC[C@H](C)Cc1ccc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)nc1C(N)=O.
What is the InChIKey of Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2S)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2R)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;methane?
The InChIKey is NLRQHYHOKYDWLV-KSFLUBKBSA-N. The full InChI is InChI=1S/C26H29FN2O5.2C24H26FN3O4.CH4/c1-5-34-24(30)23-19(14-17(2)16-33-4)7-9-22(28-23)20-15-18(6-8-21(20)27)10-11-26(32)12-13-29(3)25(26)31;2*1-15(14-32-3)12-17-5-7-20(27-21(17)22(26)29)18-13-16(4-6-19(18)25)8-9-24(31)10-11-28(2)23(24)30;/h6-9,15,17,32H,5,12-14,16H2,1-4H3;2*4-7,13,15,31H,10-12,14H2,1-3H3,(H2,26,29);1H4/t17?,26-;15-,24+;15-,24-;/m010./s1.
What are the key properties of Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2S)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2R)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;methane?
Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2S)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2R)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;methane has a molecular weight of 1363.54 g/mol, XLogP of 6.98, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2S)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-[(2R)-3-methoxy-2-methylpropyl]pyridine-2-carboxamide;methane is sourced from PubChem (CID 159816589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159816589 — identifiers, structure, computed properties (public domain)
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