N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
C80H83Cl2F6N15O14S — CID 159527939
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(F)cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(=O)N4CC5(C4)CN(S(C)(=O)=O)C5)CC(F)(F)C3)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(=O)N4CC5(COC5)C4)CC(F)(F)C3)c3n2CCC3)cc1Cl
InChIInChI=1S/C29H32ClF2N5O6S.C28H29ClF2N4O5.C23H22F2N6O3/c1-16-6-7-18(9-19(16)30)33-24(39)22-17(2)21(20-5-4-8-37(20)22)23(38)25(40)34-28(10-29(31,32)11-28)26(41)35-12-27(13-35)14-36(15-27)44(3,42)43;1-15-5-6-17(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)13-40-14-26;1-11-14(24)8-13(9-15(11)25)27-21(33)19-12(2)18(16-4-3-7-31(16)19)20(32)22(34)28-23(5-6-23)17-10-26-30-29-17/h6-7,9H,4-5,8,10-15H2,1-3H3,(H,33,39)(H,34,40);5-6,8H,3-4,7,9-14H2,1-2H3,(H,32,37)(H,33,38);8-10H,3-7H2,1-2H3,(H,27,33)(H,28,34)(H,26,29,30)
InChIKeyMCPRQWJSMMPQEB-UHFFFAOYSA-N
MW1695.60 g/mol
LogP8.50
Rot. Bonds19
About N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 159527939) has the molecular formula C80H83Cl2F6N15O14S and a molecular weight of 1695.60 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-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-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide |
|---|---|
| PubChem CID | 159527939 |
| Molecular Formula | C80H83Cl2F6N15O14S |
| Molecular Weight | 1695.60 g/mol |
| Exact Mass | 1693.52 |
| IUPAC Name | N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide |
| SMILES | Cc1c(F)cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(=O)N4CC5(C4)CN(S(C)(=O)=O)C5)CC(F)(F)C3)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(=O)N4CC5(COC5)C4)CC(F)(F)C3)c3n2CCC3)cc1Cl |
| InChI | InChI=1S/C29H32ClF2N5O6S.C28H29ClF2N4O5.C23H22F2N6O3/c1-16-6-7-18(9-19(16)30)33-24(39)22-17(2)21(20-5-4-8-37(20)22)23(38)25(40)34-28(10-29(31,32)11-28)26(41)35-12-27(13-35)14-36(15-27)44(3,42)43;1-15-5-6-17(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)13-40-14-26;1-11-14(24)8-13(9-15(11)25)27-21(33)19-12(2)18(16-4-3-7-31(16)19)20(32)22(34)28-23(5-6-23)17-10-26-30-29-17/h6-7,9H,4-5,8,10-15H2,1-3H3,(H,33,39)(H,34,40);5-6,8H,3-4,7,9-14H2,1-2H3,(H,32,37)(H,33,38);8-10H,3-7H2,1-2H3,(H,27,33)(H,28,34)(H,26,29,30) |
| InChIKey | MCPRQWJSMMPQEB-UHFFFAOYSA-N |
| XLogP | 8.50 |
| TPSA | 369.40 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 118 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1695.60 |
| LogP ≤ 5 | 8.50 |
| H-Bond Donors ≤ 5 | 7 |
| 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-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-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-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 159527939) is N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-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-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-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-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(F)cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(=O)N4CC5(C4)CN(S(C)(=O)=O)C5)CC(F)(F)C3)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C(=O)N4CC5(COC5)C4)CC(F)(F)C3)c3n2CCC3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is MCPRQWJSMMPQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N5O6S.C28H29ClF2N4O5.C23H22F2N6O3/c1-16-6-7-18(9-19(16)30)33-24(39)22-17(2)21(20-5-4-8-37(20)22)23(38)25(40)34-28(10-29(31,32)11-28)26(41)35-12-27(13-35)14-36(15-27)44(3,42)43;1-15-5-6-17(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)13-40-14-26;1-11-14(24)8-13(9-15(11)25)27-21(33)19-12(2)18(16-4-3-7-31(16)19)20(32)22(34)28-23(5-6-23)17-10-26-30-29-17/h6-7,9H,4-5,8,10-15H2,1-3H3,(H,33,39)(H,34,40);5-6,8H,3-4,7,9-14H2,1-2H3,(H,32,37)(H,33,38);8-10H,3-7H2,1-2H3,(H,27,33)(H,28,34)(H,26,29,30).
What are the key properties of N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 1695.60 g/mol, XLogP of 8.50, 19 rotatable bonds, 7 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-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3,5-difluoro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 159527939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159527939 — identifiers, structure, computed properties (public domain)
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