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-[[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)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
C77H77Cl3F5N13O13S2 — CID 158416590
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-[[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)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1ccc(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.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4nncs4)CC3)c3n2CCC3)cc1Cl
InChIInChI=1S/C28H29ClF2N4O6S.C26H26ClF3N4O4.C23H22ClN5O3S/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;1-12-5-6-14(10-15(12)24)26-20(31)18-13(2)17(16-4-3-9-29(16)18)19(30)21(32)27-23(7-8-23)22-28-25-11-33-22/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);5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyGZYWYKGAOHAVTN-UHFFFAOYSA-N
MW1658.02 g/mol
LogP10.08
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-[[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)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-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-[[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)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 158416590) has the molecular formula C77H77Cl3F5N13O13S2 and a molecular weight of 1658.02 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-[[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)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-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-[[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)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide |
|---|---|
| PubChem CID | 158416590 |
| Molecular Formula | C77H77Cl3F5N13O13S2 |
| Molecular Weight | 1658.02 g/mol |
| Exact Mass | 1655.42 |
| 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-[[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)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide |
| SMILES | 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.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4nncs4)CC3)c3n2CCC3)cc1Cl |
| InChI | InChI=1S/C28H29ClF2N4O6S.C26H26ClF3N4O4.C23H22ClN5O3S/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;1-12-5-6-14(10-15(12)24)26-20(31)18-13(2)17(16-4-3-9-29(16)18)19(30)21(32)27-23(7-8-23)22-28-25-11-33-22/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);5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,31)(H,27,32) |
| InChIKey | GZYWYKGAOHAVTN-UHFFFAOYSA-N |
| XLogP | 10.08 |
| TPSA | 341.14 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 113 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1658.02 |
| LogP ≤ 5 | 10.08 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 19 |
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-[[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)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-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-[[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)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 158416590) 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-[[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)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-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-[[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)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-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-[[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)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is 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.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4nncs4)CC3)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-[[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)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is GZYWYKGAOHAVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N4O6S.C26H26ClF3N4O4.C23H22ClN5O3S/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;1-12-5-6-14(10-15(12)24)26-20(31)18-13(2)17(16-4-3-9-29(16)18)19(30)21(32)27-23(7-8-23)22-28-25-11-33-22/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);5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,31)(H,27,32).
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-[[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)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-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-[[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)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 1658.02 g/mol, XLogP of 10.08, 18 rotatable bonds, 6 hydrogen bond donors, and 19 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-[[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)-2-methyl-1-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 158416590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158416590 — identifiers, structure, computed properties (public domain)
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