1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate
C95H85F10N15O16S — CID 158468354
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)CC1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)O)CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)O)CCC2.[C-]#[N+]C(C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2)=S1CCCC1
InChIInChI=1S/C22H20F2N6O3.C22H21F2N3O2S.C18H16F2N2O4.C17H14F2N2O4.C16H14F2N2O3/c1-11-17(20(32)26-12-4-5-13(23)14(24)9-12)15-3-2-8-30(15)18(11)19(31)21(33)27-22(6-7-22)16-10-25-29-28-16;1-13-18(21(29)26-14-7-8-15(23)16(24)12-14)17-6-5-9-27(17)19(13)20(28)22(25-2)30-10-3-4-11-30;1-9-14(17(24)21-10-5-6-11(19)12(20)8-10)13-4-3-7-22(13)15(9)16(23)18(25)26-2;1-8-13(16(23)20-9-4-5-10(18)11(19)7-9)12-3-2-6-21(12)14(8)15(22)17(24)25;1-8-13(12-3-2-6-20(12)14(8)16(22)23)15(21)19-9-4-5-10(17)11(18)7-9/h4-5,9-10H,2-3,6-8H2,1H3,(H,26,32)(H,27,33)(H,25,28,29);7-8,12H,3-6,9-11H2,1H3,(H,26,29);5-6,8H,3-4,7H2,1-2H3,(H,21,24);4-5,7H,2-3,6H2,1H3,(H,20,23)(H,24,25);4-5,7H,2-3,6H2,1H3,(H,19,21)(H,22,23)
InChIKeyHGARUUSBBJRANI-UHFFFAOYSA-N
MW1914.86 g/mol
LogP15.09
Rot. Bonds21
About 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate
1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate (PubChem CID 158468354) has the molecular formula C95H85F10N15O16S and a molecular weight of 1914.86 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate.
Molecular Properties
| Compound Name | 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate |
|---|---|
| PubChem CID | 158468354 |
| Molecular Formula | C95H85F10N15O16S |
| Molecular Weight | 1914.86 g/mol |
| Exact Mass | 1913.59 |
| IUPAC Name | 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate |
| SMILES | COC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)CC1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)O)CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)O)CCC2.[C-]#[N+]C(C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2)=S1CCCC1 |
| InChI | InChI=1S/C22H20F2N6O3.C22H21F2N3O2S.C18H16F2N2O4.C17H14F2N2O4.C16H14F2N2O3/c1-11-17(20(32)26-12-4-5-13(23)14(24)9-12)15-3-2-8-30(15)18(11)19(31)21(33)27-22(6-7-22)16-10-25-29-28-16;1-13-18(21(29)26-14-7-8-15(23)16(24)12-14)17-6-5-9-27(17)19(13)20(28)22(25-2)30-10-3-4-11-30;1-9-14(17(24)21-10-5-6-11(19)12(20)8-10)13-4-3-7-22(13)15(9)16(23)18(25)26-2;1-8-13(16(23)20-9-4-5-10(18)11(19)7-9)12-3-2-6-21(12)14(8)15(22)17(24)25;1-8-13(12-3-2-6-20(12)14(8)16(22)23)15(21)19-9-4-5-10(17)11(18)7-9/h4-5,9-10H,2-3,6-8H2,1H3,(H,26,32)(H,27,33)(H,25,28,29);7-8,12H,3-6,9-11H2,1H3,(H,26,29);5-6,8H,3-4,7H2,1-2H3,(H,21,24);4-5,7H,2-3,6H2,1H3,(H,20,23)(H,24,25);4-5,7H,2-3,6H2,1H3,(H,19,21)(H,22,23) |
| InChIKey | HGARUUSBBJRANI-UHFFFAOYSA-N |
| XLogP | 15.09 |
| TPSA | 414.36 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 137 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1914.86 |
| LogP ≤ 5 | 15.09 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate?
The IUPAC name of 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate (CID 158468354) is 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate.
What is the SMILES notation for 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate?
The canonical SMILES for 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate is COC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)CC1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)O)CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)O)CCC2.[C-]#[N+]C(C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)c2n1CCC2)=S1CCCC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate?
The InChIKey is HGARUUSBBJRANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O3.C22H21F2N3O2S.C18H16F2N2O4.C17H14F2N2O4.C16H14F2N2O3/c1-11-17(20(32)26-12-4-5-13(23)14(24)9-12)15-3-2-8-30(15)18(11)19(31)21(33)27-22(6-7-22)16-10-25-29-28-16;1-13-18(21(29)26-14-7-8-15(23)16(24)12-14)17-6-5-9-27(17)19(13)20(28)22(25-2)30-10-3-4-11-30;1-9-14(17(24)21-10-5-6-11(19)12(20)8-10)13-4-3-7-22(13)15(9)16(23)18(25)26-2;1-8-13(16(23)20-9-4-5-10(18)11(19)7-9)12-3-2-6-21(12)14(8)15(22)17(24)25;1-8-13(12-3-2-6-20(12)14(8)16(22)23)15(21)19-9-4-5-10(17)11(18)7-9/h4-5,9-10H,2-3,6-8H2,1H3,(H,26,32)(H,27,33)(H,25,28,29);7-8,12H,3-6,9-11H2,1H3,(H,26,29);5-6,8H,3-4,7H2,1-2H3,(H,21,24);4-5,7H,2-3,6H2,1H3,(H,20,23)(H,24,25);4-5,7H,2-3,6H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate?
1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate has a molecular weight of 1914.86 g/mol, XLogP of 15.09, 21 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate is sourced from PubChem (CID 158468354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158468354 — identifiers, structure, computed properties (public domain)
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