1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[[2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropanoic acid;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
C90H95F9N16O16 — CID 159611519
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[[2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropanoic acid;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1cccc(C(F)F)c1F)C[C@H](F)C2.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)C(=O)O)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)C(N)=O)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)CO)c3n2CCC3)cc1F
InChIInChI=1S/C24H20F6N6O3.C22H25FN4O4.C22H24FN3O5.C22H26FN3O4/c1-10-16(19(37)22(39)33-23(8-24(29,30)9-23)15-6-31-35-34-15)14-5-11(25)7-36(14)18(10)21(38)32-13-4-2-3-12(17(13)26)20(27)28;1-11-7-8-13(10-14(11)23)25-19(29)17-12(2)16(15-6-5-9-27(15)17)18(28)20(30)26-22(3,4)21(24)31;1-11-7-8-13(10-14(11)23)24-19(28)17-12(2)16(15-6-5-9-26(15)17)18(27)20(29)25-22(3,4)21(30)31;1-12-7-8-14(10-15(12)23)24-20(29)18-13(2)17(16-6-5-9-26(16)18)19(28)21(30)25-22(3,4)11-27/h2-4,6,11,20H,5,7-9H2,1H3,(H,32,38)(H,33,39)(H,31,34,35);7-8,10H,5-6,9H2,1-4H3,(H2,24,31)(H,25,29)(H,26,30);7-8,10H,5-6,9H2,1-4H3,(H,24,28)(H,25,29)(H,30,31);7-8,10,27H,5-6,9,11H2,1-4H3,(H,24,29)(H,25,30)/t11-;;;/m1.../s1
InChIKeyMMTCLOZDYAGVND-HCEFKKQBSA-N
MW1827.83 g/mol
LogP10.88
Rot. Bonds25
About 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[[2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropanoic acid;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[[2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropanoic acid;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 159611519) has the molecular formula C90H95F9N16O16 and a molecular weight of 1827.83 g/mol. Its IUPAC name is 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[[2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropanoic acid;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
Molecular Properties
| Compound Name | 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[[2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropanoic acid;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide |
|---|---|
| PubChem CID | 159611519 |
| Molecular Formula | C90H95F9N16O16 |
| Molecular Weight | 1827.83 g/mol |
| Exact Mass | 1826.70 |
| IUPAC Name | 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[[2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropanoic acid;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide |
| SMILES | Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1cccc(C(F)F)c1F)C[C@H](F)C2.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)C(=O)O)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)C(N)=O)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)CO)c3n2CCC3)cc1F |
| InChI | InChI=1S/C24H20F6N6O3.C22H25FN4O4.C22H24FN3O5.C22H26FN3O4/c1-10-16(19(37)22(39)33-23(8-24(29,30)9-23)15-6-31-35-34-15)14-5-11(25)7-36(14)18(10)21(38)32-13-4-2-3-12(17(13)26)20(27)28;1-11-7-8-13(10-14(11)23)25-19(29)17-12(2)16(15-6-5-9-27(15)17)18(28)20(30)26-22(3,4)21(24)31;1-11-7-8-13(10-14(11)23)24-19(28)17-12(2)16(15-6-5-9-26(15)17)18(27)20(29)25-22(3,4)21(30)31;1-12-7-8-14(10-15(12)23)24-20(29)18-13(2)17(16-6-5-9-26(16)18)19(28)21(30)25-22(3,4)11-27/h2-4,6,11,20H,5,7-9H2,1H3,(H,32,38)(H,33,39)(H,31,34,35);7-8,10H,5-6,9H2,1-4H3,(H2,24,31)(H,25,29)(H,26,30);7-8,10H,5-6,9H2,1-4H3,(H,24,28)(H,25,29)(H,30,31);7-8,10,27H,5-6,9,11H2,1-4H3,(H,24,29)(H,25,30)/t11-;;;/m1.../s1 |
| InChIKey | MMTCLOZDYAGVND-HCEFKKQBSA-N |
| XLogP | 10.88 |
| TPSA | 462.99 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 131 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1827.83 |
| LogP ≤ 5 | 10.88 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[[2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropanoic acid;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[[2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropanoic acid;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 159611519) is 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[[2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropanoic acid;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[[2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropanoic acid;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[[2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropanoic acid;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1cccc(C(F)F)c1F)C[C@H](F)C2.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)C(=O)O)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)C(N)=O)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)CO)c3n2CCC3)cc1F.
What is the InChIKey of 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[[2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropanoic acid;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is MMTCLOZDYAGVND-HCEFKKQBSA-N. The full InChI is InChI=1S/C24H20F6N6O3.C22H25FN4O4.C22H24FN3O5.C22H26FN3O4/c1-10-16(19(37)22(39)33-23(8-24(29,30)9-23)15-6-31-35-34-15)14-5-11(25)7-36(14)18(10)21(38)32-13-4-2-3-12(17(13)26)20(27)28;1-11-7-8-13(10-14(11)23)25-19(29)17-12(2)16(15-6-5-9-27(15)17)18(28)20(30)26-22(3,4)21(24)31;1-11-7-8-13(10-14(11)23)24-19(28)17-12(2)16(15-6-5-9-26(15)17)18(27)20(29)25-22(3,4)21(30)31;1-12-7-8-14(10-15(12)23)24-20(29)18-13(2)17(16-6-5-9-26(16)18)19(28)21(30)25-22(3,4)11-27/h2-4,6,11,20H,5,7-9H2,1H3,(H,32,38)(H,33,39)(H,31,34,35);7-8,10H,5-6,9H2,1-4H3,(H2,24,31)(H,25,29)(H,26,30);7-8,10H,5-6,9H2,1-4H3,(H,24,28)(H,25,29)(H,30,31);7-8,10,27H,5-6,9,11H2,1-4H3,(H,24,29)(H,25,30)/t11-;;;/m1.../s1.
What are the key properties of 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[[2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropanoic acid;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[[2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropanoic acid;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 1827.83 g/mol, XLogP of 10.88, 25 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[[2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropanoic acid;N-(3-fluoro-4-methylphenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 159611519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159611519 — identifiers, structure, computed properties (public domain)
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