bis((6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);ethyl 2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate

C100H88F13N21O19 — CID 158117875

About bis((6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);ethyl 2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate

bis((6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);ethyl 2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate (PubChem CID 158117875) has the molecular formula C100H88F13N21O19 and a molecular weight of 2134.91 g/mol. Its IUPAC name is bis((6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);ethyl 2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate.

Molecular Properties

• Compound Name: bis((6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);ethyl 2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
• PubChem CID: 158117875
• Molecular Formula: C100H88F13N21O19
• Molecular Weight: 2134.91 g/mol
• Exact Mass: 2133.64
• IUPAC Name: bis((6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);ethyl 2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
• SMILES: CCOC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)cc2)n2c1C[C@@H](F)C2.CCOC(=O)C(=O)c1c(C)c(C(=O)On2nnc3cccnc32)n2c1C[C@@H](F)C2.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)cc1)C[C@H](F)C2.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)cc1)C[C@H](F)C2.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)Nc1ccc(F)cc1)C[C@H](F)C2
• InChI: InChI=1S/2C23H20F4N6O3.C19H18F2N2O4.C18H16FN5O5.C17H14F2N2O4/c2*1-11-17(19(34)21(36)30-22(9-23(26,27)10-22)16-7-28-32-31-16)15-6-13(25)8-33(15)18(11)20(35)29-14-4-2-12(24)3-5-14;1-3-27-19(26)17(24)15-10(2)16(23-9-12(21)8-14(15)23)18(25)22-13-6-4-11(20)5-7-13;1-3-28-18(27)15(25)13-9(2)14(23-8-10(19)7-12(13)23)17(26)29-24-16-11(21-22-24)5-4-6-20-16;1-8-13(15(22)17(24)25)12-6-10(19)7-21(12)14(8)16(23)20-11-4-2-9(18)3-5-11/h2*2-5,7,13H,6,8-10H2,1H3,(H,29,35)(H,30,36)(H,28,31,32);4-7,12H,3,8-9H2,1-2H3,(H,22,25);4-6,10H,3,7-8H2,1-2H3;2-5,10H,6-7H2,1H3,(H,20,23)(H,24,25)/t2*13-;12-;2*10-/m11111/s1
• InChIKey: FRFXWTOZKLMONQ-PPAQEJLUSA-N
• XLogP: 11.67
• TPSA: 527.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2134.91
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);ethyl 2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

The IUPAC name of bis((6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);ethyl 2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate (CID 158117875) is bis((6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);ethyl 2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate.

What is the SMILES notation for bis((6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);ethyl 2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

The canonical SMILES for bis((6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);ethyl 2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate is CCOC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)cc2)n2c1C[C@@H](F)C2.CCOC(=O)C(=O)c1c(C)c(C(=O)On2nnc3cccnc32)n2c1C[C@@H](F)C2.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)cc1)C[C@H](F)C2.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)cc1)C[C@H](F)C2.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)Nc1ccc(F)cc1)C[C@H](F)C2.

What is the InChIKey of bis((6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);ethyl 2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

The InChIKey is FRFXWTOZKLMONQ-PPAQEJLUSA-N. The full InChI is InChI=1S/2C23H20F4N6O3.C19H18F2N2O4.C18H16FN5O5.C17H14F2N2O4/c2*1-11-17(19(34)21(36)30-22(9-23(26,27)10-22)16-7-28-32-31-16)15-6-13(25)8-33(15)18(11)20(35)29-14-4-2-12(24)3-5-14;1-3-27-19(26)17(24)15-10(2)16(23-9-12(21)8-14(15)23)18(25)22-13-6-4-11(20)5-7-13;1-3-28-18(27)15(25)13-9(2)14(23-8-10(19)7-12(13)23)17(26)29-24-16-11(21-22-24)5-4-6-20-16;1-8-13(15(22)17(24)25)12-6-10(19)7-21(12)14(8)16(23)20-11-4-2-9(18)3-5-11/h2*2-5,7,13H,6,8-10H2,1H3,(H,29,35)(H,30,36)(H,28,31,32);4-7,12H,3,8-9H2,1-2H3,(H,22,25);4-6,10H,3,7-8H2,1-2H3;2-5,10H,6-7H2,1H3,(H,20,23)(H,24,25)/t2*13-;12-;2*10-/m11111/s1.

What are the key properties of bis((6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);ethyl 2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

bis((6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);ethyl 2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate has a molecular weight of 2134.91 g/mol, XLogP of 11.67, 26 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis((6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);ethyl 2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;2-[(6R)-6-fluoro-3-[(4-fluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate is sourced from PubChem (CID 158117875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).