N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-oxohex-5-enoyl)pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
C158H149F10N29O24 — CID 158610009
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-oxohex-5-enoyl)pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
SMILESC#CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(C)c(C(F)(F)F)c2)n(C)c1C.C#CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccnc(C)c2F)n(C)c1C.C#CCNC(=O)C(=O)c1cc(C(=O)Nc2ccc(C)c(C#N)c2)n(C)c1.C#CCNC(=O)C(=O)c1cn(C)c(C(=O)Nc2ccc(C)c(C#N)c2)c1C.C#CCNC(=O)C(=O)c1cn(C)c(C(=O)Nc2ccc(C)c(C#N)c2)c1F.C=CCCC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(C)c(C(F)(F)F)c2)n(C)c1C.C=CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccnc(C)c2F)n(C)c1C.C=CCNC(=O)C(=O)c1cn(C)c(C(=O)Nc2ccc(C)c(C#N)c2)c1F
InChIInChI=1S/C22H23F3N2O3.C21H20F3N3O3.C20H18N4O3.C19H21FN4O3.C19H19FN4O3.C19H17FN4O3.C19H15FN4O3.C19H16N4O3/c1-6-7-8-17(28)20(29)18-13(3)19(27(5)14(18)4)21(30)26-15-10-9-12(2)16(11-15)22(23,24)25;1-6-9-25-20(30)18(28)16-12(3)17(27(5)13(16)4)19(29)26-14-8-7-11(2)15(10-14)21(22,23)24;1-5-8-22-20(27)18(25)16-11-24(4)17(13(16)3)19(26)23-15-7-6-12(2)14(9-15)10-21;2*1-6-8-22-19(27)17(25)14-10(2)16(24(5)12(14)4)18(26)23-13-7-9-21-11(3)15(13)20;2*1-4-7-22-19(27)17(25)14-10-24(3)16(15(14)20)18(26)23-13-6-5-11(2)12(8-13)9-21;1-4-7-21-19(26)17(24)14-9-16(23(3)11-14)18(25)22-15-6-5-12(2)13(8-15)10-20/h6,9-11H,1,7-8H2,2-5H3,(H,26,30);1,7-8,10H,9H2,2-5H3,(H,25,30)(H,26,29);1,6-7,9,11H,8H2,2-4H3,(H,22,27)(H,23,26);6-7,9H,1,8H2,2-5H3,(H,22,27)(H,21,23,26);1,7,9H,8H2,2-5H3,(H,22,27)(H,21,23,26);4-6,8,10H,1,7H2,2-3H3,(H,22,27)(H,23,26);1,5-6,8,10H,7H2,2-3H3,(H,22,27)(H,23,26);1,5-6,8-9,11H,7H2,2-3H3,(H,21,26)(H,22,25)
InChIKeyHWSFOCTTXWALHB-UHFFFAOYSA-N
MW3028.09 g/mol
LogP18.68
Rot. Bonds44
About N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-oxohex-5-enoyl)pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-oxohex-5-enoyl)pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide (PubChem CID 158610009) has the molecular formula C158H149F10N29O24 and a molecular weight of 3028.09 g/mol. Its IUPAC name is N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-oxohex-5-enoyl)pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide.
Molecular Properties
| Compound Name | N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-oxohex-5-enoyl)pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide |
|---|---|
| PubChem CID | 158610009 |
| Molecular Formula | C158H149F10N29O24 |
| Molecular Weight | 3028.09 g/mol |
| Exact Mass | 3026.12 |
| IUPAC Name | N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-oxohex-5-enoyl)pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide |
| SMILES | C#CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(C)c(C(F)(F)F)c2)n(C)c1C.C#CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccnc(C)c2F)n(C)c1C.C#CCNC(=O)C(=O)c1cc(C(=O)Nc2ccc(C)c(C#N)c2)n(C)c1.C#CCNC(=O)C(=O)c1cn(C)c(C(=O)Nc2ccc(C)c(C#N)c2)c1C.C#CCNC(=O)C(=O)c1cn(C)c(C(=O)Nc2ccc(C)c(C#N)c2)c1F.C=CCCC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(C)c(C(F)(F)F)c2)n(C)c1C.C=CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccnc(C)c2F)n(C)c1C.C=CCNC(=O)C(=O)c1cn(C)c(C(=O)Nc2ccc(C)c(C#N)c2)c1F |
| InChI | InChI=1S/C22H23F3N2O3.C21H20F3N3O3.C20H18N4O3.C19H21FN4O3.C19H19FN4O3.C19H17FN4O3.C19H15FN4O3.C19H16N4O3/c1-6-7-8-17(28)20(29)18-13(3)19(27(5)14(18)4)21(30)26-15-10-9-12(2)16(11-15)22(23,24)25;1-6-9-25-20(30)18(28)16-12(3)17(27(5)13(16)4)19(29)26-14-8-7-11(2)15(10-14)21(22,23)24;1-5-8-22-20(27)18(25)16-11-24(4)17(13(16)3)19(26)23-15-7-6-12(2)14(9-15)10-21;2*1-6-8-22-19(27)17(25)14-10(2)16(24(5)12(14)4)18(26)23-13-7-9-21-11(3)15(13)20;2*1-4-7-22-19(27)17(25)14-10-24(3)16(15(14)20)18(26)23-13-6-5-11(2)12(8-13)9-21;1-4-7-21-19(26)17(24)14-9-16(23(3)11-14)18(25)22-15-6-5-12(2)13(8-15)10-20/h6,9-11H,1,7-8H2,2-5H3,(H,26,30);1,7-8,10H,9H2,2-5H3,(H,25,30)(H,26,29);1,6-7,9,11H,8H2,2-4H3,(H,22,27)(H,23,26);6-7,9H,1,8H2,2-5H3,(H,22,27)(H,21,23,26);1,7,9H,8H2,2-5H3,(H,22,27)(H,21,23,26);4-6,8,10H,1,7H2,2-3H3,(H,22,27)(H,23,26);1,5-6,8,10H,7H2,2-3H3,(H,22,27)(H,23,26);1,5-6,8-9,11H,7H2,2-3H3,(H,21,26)(H,22,25) |
| InChIKey | HWSFOCTTXWALHB-UHFFFAOYSA-N |
| XLogP | 18.68 |
| TPSA | 750.51 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 221 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3028.09 |
| LogP ≤ 5 | 18.68 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 38 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-oxohex-5-enoyl)pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide?
The IUPAC name of N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-oxohex-5-enoyl)pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide (CID 158610009) is N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-oxohex-5-enoyl)pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-oxohex-5-enoyl)pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide?
The canonical SMILES for N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-oxohex-5-enoyl)pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide is C#CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(C)c(C(F)(F)F)c2)n(C)c1C.C#CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccnc(C)c2F)n(C)c1C.C#CCNC(=O)C(=O)c1cc(C(=O)Nc2ccc(C)c(C#N)c2)n(C)c1.C#CCNC(=O)C(=O)c1cn(C)c(C(=O)Nc2ccc(C)c(C#N)c2)c1C.C#CCNC(=O)C(=O)c1cn(C)c(C(=O)Nc2ccc(C)c(C#N)c2)c1F.C=CCCC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(C)c(C(F)(F)F)c2)n(C)c1C.C=CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccnc(C)c2F)n(C)c1C.C=CCNC(=O)C(=O)c1cn(C)c(C(=O)Nc2ccc(C)c(C#N)c2)c1F.
What is the InChIKey of N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-oxohex-5-enoyl)pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide?
The InChIKey is HWSFOCTTXWALHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3.C21H20F3N3O3.C20H18N4O3.C19H21FN4O3.C19H19FN4O3.C19H17FN4O3.C19H15FN4O3.C19H16N4O3/c1-6-7-8-17(28)20(29)18-13(3)19(27(5)14(18)4)21(30)26-15-10-9-12(2)16(11-15)22(23,24)25;1-6-9-25-20(30)18(28)16-12(3)17(27(5)13(16)4)19(29)26-14-8-7-11(2)15(10-14)21(22,23)24;1-5-8-22-20(27)18(25)16-11-24(4)17(13(16)3)19(26)23-15-7-6-12(2)14(9-15)10-21;2*1-6-8-22-19(27)17(25)14-10(2)16(24(5)12(14)4)18(26)23-13-7-9-21-11(3)15(13)20;2*1-4-7-22-19(27)17(25)14-10-24(3)16(15(14)20)18(26)23-13-6-5-11(2)12(8-13)9-21;1-4-7-21-19(26)17(24)14-9-16(23(3)11-14)18(25)22-15-6-5-12(2)13(8-15)10-20/h6,9-11H,1,7-8H2,2-5H3,(H,26,30);1,7-8,10H,9H2,2-5H3,(H,25,30)(H,26,29);1,6-7,9,11H,8H2,2-4H3,(H,22,27)(H,23,26);6-7,9H,1,8H2,2-5H3,(H,22,27)(H,21,23,26);1,7,9H,8H2,2-5H3,(H,22,27)(H,21,23,26);4-6,8,10H,1,7H2,2-3H3,(H,22,27)(H,23,26);1,5-6,8,10H,7H2,2-3H3,(H,22,27)(H,23,26);1,5-6,8-9,11H,7H2,2-3H3,(H,21,26)(H,22,25).
What are the key properties of N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-oxohex-5-enoyl)pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide?
N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-oxohex-5-enoyl)pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide has a molecular weight of 3028.09 g/mol, XLogP of 18.68, 44 rotatable bonds, 15 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-3-fluoro-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-cyano-4-methylphenyl)-1-methyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-2-methyl-4-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-oxohex-5-enoyl)pyrrole-2-carboxamide;1,3,5-trimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 158610009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158610009 — identifiers, structure, computed properties (public domain)
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