N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
C80H84Cl3F7N12O14S — CID 158230781
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)n3c2CCC3(C)C)CC(F)(F)C1.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(=O)N4CC(F)C4)CC(F)(F)C3)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(=O)N4CC5(C4)CS(=O)(=O)C5)CC(F)(F)C3)c3n2CCC3)cc1Cl
InChIInChI=1S/C28H29ClF2N4O6S.C26H26ClF3N4O4.C26H29ClF2N4O4/c1-15-5-6-17(8-18(15)29)32-23(37)21-16(2)20(19-4-3-7-35(19)21)22(36)24(38)33-27(9-28(30,31)10-27)25(39)34-11-26(12-34)13-42(40,41)14-26;1-13-5-6-16(8-17(13)27)31-22(36)20-14(2)19(18-4-3-7-34(18)20)21(35)23(37)32-25(11-26(29,30)12-25)24(38)33-9-15(28)10-33;1-13-6-7-15(10-16(13)27)31-21(35)19-14(2)18(17-8-9-24(3,4)33(17)19)20(34)22(36)32-25(23(37)30-5)11-26(28,29)12-25/h5-6,8H,3-4,7,9-14H2,1-2H3,(H,32,37)(H,33,38);5-6,8,15H,3-4,7,9-12H2,1-2H3,(H,31,36)(H,32,37);6-7,10H,8-9,11-12H2,1-5H3,(H,30,37)(H,31,35)(H,32,36)
InChIKeyGEIYISPEYMSNMZ-UHFFFAOYSA-N
MW1709.03 g/mol
LogP10.19
Rot. Bonds18
About N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 158230781) has the molecular formula C80H84Cl3F7N12O14S and a molecular weight of 1709.03 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
Molecular Properties
| Compound Name | N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide |
|---|---|
| PubChem CID | 158230781 |
| Molecular Formula | C80H84Cl3F7N12O14S |
| Molecular Weight | 1709.03 g/mol |
| Exact Mass | 1706.49 |
| IUPAC Name | N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide |
| SMILES | CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)n3c2CCC3(C)C)CC(F)(F)C1.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(=O)N4CC(F)C4)CC(F)(F)C3)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(=O)N4CC5(C4)CS(=O)(=O)C5)CC(F)(F)C3)c3n2CCC3)cc1Cl |
| InChI | InChI=1S/C28H29ClF2N4O6S.C26H26ClF3N4O4.C26H29ClF2N4O4/c1-15-5-6-17(8-18(15)29)32-23(37)21-16(2)20(19-4-3-7-35(19)21)22(36)24(38)33-27(9-28(30,31)10-27)25(39)34-11-26(12-34)13-42(40,41)14-26;1-13-5-6-16(8-17(13)27)31-22(36)20-14(2)19(18-4-3-7-34(18)20)21(35)23(37)32-25(11-26(29,30)12-25)24(38)33-9-15(28)10-33;1-13-6-7-15(10-16(13)27)31-21(35)19-14(2)18(17-8-9-24(3,4)33(17)19)20(34)22(36)32-25(23(37)30-5)11-26(28,29)12-25/h5-6,8H,3-4,7,9-14H2,1-2H3,(H,32,37)(H,33,38);5-6,8,15H,3-4,7,9-12H2,1-2H3,(H,31,36)(H,32,37);6-7,10H,8-9,11-12H2,1-5H3,(H,30,37)(H,31,35)(H,32,36) |
| InChIKey | GEIYISPEYMSNMZ-UHFFFAOYSA-N |
| XLogP | 10.19 |
| TPSA | 344.46 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 117 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1709.03 |
| LogP ≤ 5 | 10.19 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 17 |
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-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 158230781) is N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]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-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)n3c2CCC3(C)C)CC(F)(F)C1.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(=O)N4CC(F)C4)CC(F)(F)C3)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(=O)N4CC5(C4)CS(=O)(=O)C5)CC(F)(F)C3)c3n2CCC3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is GEIYISPEYMSNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N4O6S.C26H26ClF3N4O4.C26H29ClF2N4O4/c1-15-5-6-17(8-18(15)29)32-23(37)21-16(2)20(19-4-3-7-35(19)21)22(36)24(38)33-27(9-28(30,31)10-27)25(39)34-11-26(12-34)13-42(40,41)14-26;1-13-5-6-16(8-17(13)27)31-22(36)20-14(2)19(18-4-3-7-34(18)20)21(35)23(37)32-25(11-26(29,30)12-25)24(38)33-9-15(28)10-33;1-13-6-7-15(10-16(13)27)31-21(35)19-14(2)18(17-8-9-24(3,4)33(17)19)20(34)22(36)32-25(23(37)30-5)11-26(28,29)12-25/h5-6,8H,3-4,7,9-14H2,1-2H3,(H,32,37)(H,33,38);5-6,8,15H,3-4,7,9-12H2,1-2H3,(H,31,36)(H,32,37);6-7,10H,8-9,11-12H2,1-5H3,(H,30,37)(H,31,35)(H,32,36).
What are the key properties of N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 1709.03 g/mol, XLogP of 10.19, 18 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[1-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 158230781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158230781 — identifiers, structure, computed properties (public domain)
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