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

C101H89F17N16O21 — CID 158417299

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

(6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;(6R)-N-(3,4-difluorophenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;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 158417299) has the molecular formula C101H89F17N16O21 and a molecular weight of 2185.88 g/mol. Its IUPAC name is (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;(6R)-N-(3,4-difluorophenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;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: (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;(6R)-N-(3,4-difluorophenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;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: 158417299
• Molecular Formula: C101H89F17N16O21
• Molecular Weight: 2185.88 g/mol
• Exact Mass: 2184.61
• IUPAC Name: (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;(6R)-N-(3,4-difluorophenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;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: CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n3c2C[C@@H](F)C3)CC(F)(F)C1.CCOC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n2c1C[C@@H](F)C2.CCOC(=O)C(=O)c1c(C)c(C(=O)On2nnc3cccnc32)n2c1C[C@@H](F)C2.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n3c2C[C@@H](F)C3)CC(F)(F)C1.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)Nc1ccc(F)c(F)c1)C[C@H](F)C2
• InChI: InChI=1S/C24H22F5N3O4.C23H21F5N4O4.C19H17F3N2O4.C18H16FN5O5.C17H13F3N2O4/c1-3-17(33)23(9-24(28,29)10-23)31-22(36)20(34)18-11(2)19(32-8-12(25)6-16(18)32)21(35)30-13-4-5-14(26)15(27)7-13;1-10-16(18(33)20(35)31-22(21(36)29-2)8-23(27,28)9-22)15-5-11(24)7-32(15)17(10)19(34)30-12-3-4-13(25)14(26)6-12;1-3-28-19(27)17(25)15-9(2)16(24-8-10(20)6-14(15)24)18(26)23-11-4-5-12(21)13(22)7-11;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;1-7-13(15(23)17(25)26)12-4-8(18)6-22(12)14(7)16(24)21-9-2-3-10(19)11(20)5-9/h4-5,7,12H,3,6,8-10H2,1-2H3,(H,30,35)(H,31,36);3-4,6,11H,5,7-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35);4-5,7,10H,3,6,8H2,1-2H3,(H,23,26);4-6,10H,3,7-8H2,1-2H3;2-3,5,8H,4,6H2,1H3,(H,21,24)(H,25,26)/t12-;11-;2*10-;8-/m11111/s1
• InChIKey: HABBXPKPEKXDMD-VYRBAMNCSA-N
• XLogP: 12.40
• TPSA: 490.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2185.88
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

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 (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;(6R)-N-(3,4-difluorophenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;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 (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;(6R)-N-(3,4-difluorophenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;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 158417299) is (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;(6R)-N-(3,4-difluorophenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;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 (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;(6R)-N-(3,4-difluorophenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;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 (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;(6R)-N-(3,4-difluorophenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;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 CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n3c2C[C@@H](F)C3)CC(F)(F)C1.CCOC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n2c1C[C@@H](F)C2.CCOC(=O)C(=O)c1c(C)c(C(=O)On2nnc3cccnc32)n2c1C[C@@H](F)C2.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n3c2C[C@@H](F)C3)CC(F)(F)C1.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)Nc1ccc(F)c(F)c1)C[C@H](F)C2.

What is the InChIKey of (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;(6R)-N-(3,4-difluorophenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;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 HABBXPKPEKXDMD-VYRBAMNCSA-N. The full InChI is InChI=1S/C24H22F5N3O4.C23H21F5N4O4.C19H17F3N2O4.C18H16FN5O5.C17H13F3N2O4/c1-3-17(33)23(9-24(28,29)10-23)31-22(36)20(34)18-11(2)19(32-8-12(25)6-16(18)32)21(35)30-13-4-5-14(26)15(27)7-13;1-10-16(18(33)20(35)31-22(21(36)29-2)8-23(27,28)9-22)15-5-11(24)7-32(15)17(10)19(34)30-12-3-4-13(25)14(26)6-12;1-3-28-19(27)17(25)15-9(2)16(24-8-10(20)6-14(15)24)18(26)23-11-4-5-12(21)13(22)7-11;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;1-7-13(15(23)17(25)26)12-4-8(18)6-22(12)14(7)16(24)21-9-2-3-10(19)11(20)5-9/h4-5,7,12H,3,6,8-10H2,1-2H3,(H,30,35)(H,31,36);3-4,6,11H,5,7-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35);4-5,7,10H,3,6,8H2,1-2H3,(H,23,26);4-6,10H,3,7-8H2,1-2H3;2-3,5,8H,4,6H2,1H3,(H,21,24)(H,25,26)/t12-;11-;2*10-;8-/m11111/s1.

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

(6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;(6R)-N-(3,4-difluorophenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;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 2185.88 g/mol, XLogP of 12.40, 27 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;(6R)-N-(3,4-difluorophenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;ethyl 2-[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate;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 158417299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).