2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;tert-butyl (3E)-3-[(1-methylimidazol-2-yl)methylidene]pyrrolidine-1-carboxylate;tert-butyl 3-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-[[ethoxy(methyl)phosphoryl]methyl]-1-methylimidazole;methanol;2,2,2-trifluoro-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone
C101H136F7N22O15P — CID 158832329
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;tert-butyl (3E)-3-[(1-methylimidazol-2-yl)methylidene]pyrrolidine-1-carboxylate;tert-butyl 3-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-[[ethoxy(methyl)phosphoryl]methyl]-1-methylimidazole;methanol;2,2,2-trifluoro-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCC(C)(C)OC(=O)N1CCC(=O)C1.CCOP(C)(=O)Cc1nccn1C.CO.Cn1ccnc1/C=C1\CCN(C(=O)OC(C)(C)C)C1.Cn1ccnc1CC1CCN(C(=O)C(F)(F)F)C1.Cn1ccnc1CC1CCN(C(=O)Cc2nc(-c3ccc(F)cc3F)ccc2N)C1.Cn1ccnc1CC1CCN(C(=O)Cc2nc(-c3ccc(F)cc3F)ccc2[N+](=O)[O-])C1.Cn1ccnc1CC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H21F2N5O3.C22H23F2N5O.C14H23N3O2.C14H21N3O2.C11H14F3N3O.C9H15NO3.C8H15N2O2P.CH4O/c1-27-9-7-25-21(27)10-14-6-8-28(13-14)22(30)12-19-20(29(31)32)5-4-18(26-19)16-3-2-15(23)11-17(16)24;1-28-9-7-26-21(28)10-14-6-8-29(13-14)22(30)12-20-18(25)4-5-19(27-20)16-3-2-15(23)11-17(16)24;2*1-14(2,3)19-13(18)17-7-5-11(10-17)9-12-15-6-8-16(12)4;1-16-5-3-15-9(16)6-8-2-4-17(7-8)10(18)11(12,13)14;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-4-12-13(3,11)7-8-9-5-6-10(8)2;1-2/h2-5,7,9,11,14H,6,8,10,12-13H2,1H3;2-5,7,9,11,14H,6,8,10,12-13,25H2,1H3;6,8,11H,5,7,9-10H2,1-4H3;6,8-9H,5,7,10H2,1-4H3;3,5,8H,2,4,6-7H2,1H3;4-6H2,1-3H3;5-6H,4,7H2,1-3H3;2H,1H3/b;;;11-9+;;;;
InChIKeyIXEWNXILPXIDNH-YFIMNUQSSA-N
MW2062.30 g/mol
LogP14.98
Rot. Bonds20
About 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;tert-butyl (3E)-3-[(1-methylimidazol-2-yl)methylidene]pyrrolidine-1-carboxylate;tert-butyl 3-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-[[ethoxy(methyl)phosphoryl]methyl]-1-methylimidazole;methanol;2,2,2-trifluoro-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone
2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;tert-butyl (3E)-3-[(1-methylimidazol-2-yl)methylidene]pyrrolidine-1-carboxylate;tert-butyl 3-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-[[ethoxy(methyl)phosphoryl]methyl]-1-methylimidazole;methanol;2,2,2-trifluoro-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 158832329) has the molecular formula C101H136F7N22O15P and a molecular weight of 2062.30 g/mol. Its IUPAC name is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;tert-butyl (3E)-3-[(1-methylimidazol-2-yl)methylidene]pyrrolidine-1-carboxylate;tert-butyl 3-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-[[ethoxy(methyl)phosphoryl]methyl]-1-methylimidazole;methanol;2,2,2-trifluoro-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;tert-butyl (3E)-3-[(1-methylimidazol-2-yl)methylidene]pyrrolidine-1-carboxylate;tert-butyl 3-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-[[ethoxy(methyl)phosphoryl]methyl]-1-methylimidazole;methanol;2,2,2-trifluoro-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone |
|---|---|
| PubChem CID | 158832329 |
| Molecular Formula | C101H136F7N22O15P |
| Molecular Weight | 2062.30 g/mol |
| Exact Mass | 2061.02 |
| IUPAC Name | 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;tert-butyl (3E)-3-[(1-methylimidazol-2-yl)methylidene]pyrrolidine-1-carboxylate;tert-butyl 3-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-[[ethoxy(methyl)phosphoryl]methyl]-1-methylimidazole;methanol;2,2,2-trifluoro-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone |
| SMILES | CC(C)(C)OC(=O)N1CCC(=O)C1.CCOP(C)(=O)Cc1nccn1C.CO.Cn1ccnc1/C=C1\CCN(C(=O)OC(C)(C)C)C1.Cn1ccnc1CC1CCN(C(=O)C(F)(F)F)C1.Cn1ccnc1CC1CCN(C(=O)Cc2nc(-c3ccc(F)cc3F)ccc2N)C1.Cn1ccnc1CC1CCN(C(=O)Cc2nc(-c3ccc(F)cc3F)ccc2[N+](=O)[O-])C1.Cn1ccnc1CC1CCN(C(=O)OC(C)(C)C)C1 |
| InChI | InChI=1S/C22H21F2N5O3.C22H23F2N5O.C14H23N3O2.C14H21N3O2.C11H14F3N3O.C9H15NO3.C8H15N2O2P.CH4O/c1-27-9-7-25-21(27)10-14-6-8-28(13-14)22(30)12-19-20(29(31)32)5-4-18(26-19)16-3-2-15(23)11-17(16)24;1-28-9-7-26-21(28)10-14-6-8-29(13-14)22(30)12-20-18(25)4-5-19(27-20)16-3-2-15(23)11-17(16)24;2*1-14(2,3)19-13(18)17-7-5-11(10-17)9-12-15-6-8-16(12)4;1-16-5-3-15-9(16)6-8-2-4-17(7-8)10(18)11(12,13)14;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-4-12-13(3,11)7-8-9-5-6-10(8)2;1-2/h2-5,7,9,11,14H,6,8,10,12-13H2,1H3;2-5,7,9,11,14H,6,8,10,12-13,25H2,1H3;6,8,11H,5,7,9-10H2,1-4H3;6,8-9H,5,7,10H2,1-4H3;3,5,8H,2,4,6-7H2,1H3;4-6H2,1-3H3;5-6H,4,7H2,1-3H3;2H,1H3/b;;;11-9+;;;; |
| InChIKey | IXEWNXILPXIDNH-YFIMNUQSSA-N |
| XLogP | 14.98 |
| TPSA | 415.01 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 146 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2062.30 |
| LogP ≤ 5 | 14.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;tert-butyl (3E)-3-[(1-methylimidazol-2-yl)methylidene]pyrrolidine-1-carboxylate;tert-butyl 3-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-[[ethoxy(methyl)phosphoryl]methyl]-1-methylimidazole;methanol;2,2,2-trifluoro-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;tert-butyl (3E)-3-[(1-methylimidazol-2-yl)methylidene]pyrrolidine-1-carboxylate;tert-butyl 3-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-[[ethoxy(methyl)phosphoryl]methyl]-1-methylimidazole;methanol;2,2,2-trifluoro-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone (CID 158832329) is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;tert-butyl (3E)-3-[(1-methylimidazol-2-yl)methylidene]pyrrolidine-1-carboxylate;tert-butyl 3-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-[[ethoxy(methyl)phosphoryl]methyl]-1-methylimidazole;methanol;2,2,2-trifluoro-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;tert-butyl (3E)-3-[(1-methylimidazol-2-yl)methylidene]pyrrolidine-1-carboxylate;tert-butyl 3-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-[[ethoxy(methyl)phosphoryl]methyl]-1-methylimidazole;methanol;2,2,2-trifluoro-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;tert-butyl (3E)-3-[(1-methylimidazol-2-yl)methylidene]pyrrolidine-1-carboxylate;tert-butyl 3-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-[[ethoxy(methyl)phosphoryl]methyl]-1-methylimidazole;methanol;2,2,2-trifluoro-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone is CC(C)(C)OC(=O)N1CCC(=O)C1.CCOP(C)(=O)Cc1nccn1C.CO.Cn1ccnc1/C=C1\CCN(C(=O)OC(C)(C)C)C1.Cn1ccnc1CC1CCN(C(=O)C(F)(F)F)C1.Cn1ccnc1CC1CCN(C(=O)Cc2nc(-c3ccc(F)cc3F)ccc2N)C1.Cn1ccnc1CC1CCN(C(=O)Cc2nc(-c3ccc(F)cc3F)ccc2[N+](=O)[O-])C1.Cn1ccnc1CC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;tert-butyl (3E)-3-[(1-methylimidazol-2-yl)methylidene]pyrrolidine-1-carboxylate;tert-butyl 3-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-[[ethoxy(methyl)phosphoryl]methyl]-1-methylimidazole;methanol;2,2,2-trifluoro-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is IXEWNXILPXIDNH-YFIMNUQSSA-N. The full InChI is InChI=1S/C22H21F2N5O3.C22H23F2N5O.C14H23N3O2.C14H21N3O2.C11H14F3N3O.C9H15NO3.C8H15N2O2P.CH4O/c1-27-9-7-25-21(27)10-14-6-8-28(13-14)22(30)12-19-20(29(31)32)5-4-18(26-19)16-3-2-15(23)11-17(16)24;1-28-9-7-26-21(28)10-14-6-8-29(13-14)22(30)12-20-18(25)4-5-19(27-20)16-3-2-15(23)11-17(16)24;2*1-14(2,3)19-13(18)17-7-5-11(10-17)9-12-15-6-8-16(12)4;1-16-5-3-15-9(16)6-8-2-4-17(7-8)10(18)11(12,13)14;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-4-12-13(3,11)7-8-9-5-6-10(8)2;1-2/h2-5,7,9,11,14H,6,8,10,12-13H2,1H3;2-5,7,9,11,14H,6,8,10,12-13,25H2,1H3;6,8,11H,5,7,9-10H2,1-4H3;6,8-9H,5,7,10H2,1-4H3;3,5,8H,2,4,6-7H2,1H3;4-6H2,1-3H3;5-6H,4,7H2,1-3H3;2H,1H3/b;;;11-9+;;;;.
What are the key properties of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;tert-butyl (3E)-3-[(1-methylimidazol-2-yl)methylidene]pyrrolidine-1-carboxylate;tert-butyl 3-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-[[ethoxy(methyl)phosphoryl]methyl]-1-methylimidazole;methanol;2,2,2-trifluoro-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone?
2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;tert-butyl (3E)-3-[(1-methylimidazol-2-yl)methylidene]pyrrolidine-1-carboxylate;tert-butyl 3-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-[[ethoxy(methyl)phosphoryl]methyl]-1-methylimidazole;methanol;2,2,2-trifluoro-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 2062.30 g/mol, XLogP of 14.98, 20 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;tert-butyl (3E)-3-[(1-methylimidazol-2-yl)methylidene]pyrrolidine-1-carboxylate;tert-butyl 3-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-[[ethoxy(methyl)phosphoryl]methyl]-1-methylimidazole;methanol;2,2,2-trifluoro-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 158832329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158832329 — identifiers, structure, computed properties (public domain)
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