N-(3-chloro-4-methylphenyl)-1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-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-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;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
C90H94Cl2F6N14O14 — CID 158854645
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(3-chloro-4-methylphenyl)-1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-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-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;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
SMILESCc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)CO)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)CO)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C#N)CC(F)(F)C3)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C#N)CC(F)(F)C3)c3n2CCC3)cc1F
InChIInChI=1S/C23H21ClF2N4O3.C23H21F3N4O3.C22H26ClN3O4.C22H26FN3O4/c2*1-12-5-6-14(8-15(12)24)28-20(32)18-13(2)17(16-4-3-7-30(16)18)19(31)21(33)29-22(11-27)9-23(25,26)10-22;2*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*5-6,8H,3-4,7,9-10H2,1-2H3,(H,28,32)(H,29,33);2*7-8,10,27H,5-6,9,11H2,1-4H3,(H,24,29)(H,25,30)
InChIKeyIZWUYKIAFFPGDT-UHFFFAOYSA-N
MW1780.72 g/mol
LogP12.92
Rot. Bonds22
About N-(3-chloro-4-methylphenyl)-1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-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-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;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
N-(3-chloro-4-methylphenyl)-1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-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-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;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 158854645) has the molecular formula C90H94Cl2F6N14O14 and a molecular weight of 1780.72 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-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-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;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 | N-(3-chloro-4-methylphenyl)-1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-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-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;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 | 158854645 |
| Molecular Formula | C90H94Cl2F6N14O14 |
| Molecular Weight | 1780.72 g/mol |
| Exact Mass | 1778.64 |
| IUPAC Name | N-(3-chloro-4-methylphenyl)-1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-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-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;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 | Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)CO)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)CO)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C#N)CC(F)(F)C3)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C#N)CC(F)(F)C3)c3n2CCC3)cc1F |
| InChI | InChI=1S/C23H21ClF2N4O3.C23H21F3N4O3.C22H26ClN3O4.C22H26FN3O4/c2*1-12-5-6-14(8-15(12)24)28-20(32)18-13(2)17(16-4-3-7-30(16)18)19(31)21(33)29-22(11-27)9-23(25,26)10-22;2*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*5-6,8H,3-4,7,9-10H2,1-2H3,(H,28,32)(H,29,33);2*7-8,10,27H,5-6,9,11H2,1-4H3,(H,24,29)(H,25,30) |
| InChIKey | IZWUYKIAFFPGDT-UHFFFAOYSA-N |
| XLogP | 12.92 |
| TPSA | 408.84 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 126 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1780.72 |
| LogP ≤ 5 | 12.92 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-(3-chloro-4-methylphenyl)-1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-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-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;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 N-(3-chloro-4-methylphenyl)-1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-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-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;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 158854645) is N-(3-chloro-4-methylphenyl)-1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-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-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;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 N-(3-chloro-4-methylphenyl)-1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-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-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;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 N-(3-chloro-4-methylphenyl)-1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-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-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;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 Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)CO)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)CO)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C#N)CC(F)(F)C3)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C#N)CC(F)(F)C3)c3n2CCC3)cc1F.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-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-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;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 IZWUYKIAFFPGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O3.C23H21F3N4O3.C22H26ClN3O4.C22H26FN3O4/c2*1-12-5-6-14(8-15(12)24)28-20(32)18-13(2)17(16-4-3-7-30(16)18)19(31)21(33)29-22(11-27)9-23(25,26)10-22;2*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*5-6,8H,3-4,7,9-10H2,1-2H3,(H,28,32)(H,29,33);2*7-8,10,27H,5-6,9,11H2,1-4H3,(H,24,29)(H,25,30).
What are the key properties of N-(3-chloro-4-methylphenyl)-1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-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-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;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?
N-(3-chloro-4-methylphenyl)-1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-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-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;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 1780.72 g/mol, XLogP of 12.92, 22 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-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-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;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 158854645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158854645 — identifiers, structure, computed properties (public domain)
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