(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate

C92H78F17N19O20 — CID 158802527

About (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate

(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate (PubChem CID 158802527) has the molecular formula C92H78F17N19O20 and a molecular weight of 2092.71 g/mol. Its IUPAC name is (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate.

Molecular Properties

• Compound Name: (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
• PubChem CID: 158802527
• Molecular Formula: C92H78F17N19O20
• Molecular Weight: 2092.71 g/mol
• Exact Mass: 2091.54
• IUPAC Name: (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
• SMILES: C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(F)F)c3F)n3c2C[C@@H](F)C3)CC(F)(F)C1.C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@@H](F)C3)CC(F)(F)C1.CCOC(=O)C(=O)c1c(C)c(C(=O)O)n2c1C[C@@H](F)C2.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1F)C[C@H](F)C2.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)O)C[C@H](F)C2
• InChI: InChI=1S/C23H19F6N7O3.C23H18F6N4O3.C22H17F3N6O4.C13H14FNO5.C11H10FNO5/c1-9-14(18(37)21(39)33-22(7-23(28,29)8-22)13-5-31-35-34-13)12-4-10(24)6-36(12)17(9)20(38)32-11-2-3-30-16(15(11)25)19(26)27;1-3-22(8-23(28,29)9-22)32-21(36)18(34)14-10(2)17(33-7-11(24)6-13(14)33)20(35)31-12-4-5-30-16(15(12)25)19(26)27;1-3-21(9-22(24,25)10-21)27-19(33)17(32)15-11(2)16(30-8-12(23)7-14(15)30)20(34)35-31-18-13(28-29-31)5-4-6-26-18;1-3-20-13(19)11(16)9-6(2)10(12(17)18)15-5-7(14)4-8(9)15;1-4-7(9(14)11(17)18)6-2-5(12)3-13(6)8(4)10(15)16/h2-3,5,10,19H,4,6-8H2,1H3,(H,33,39)(H,30,32,38)(H,31,34,35);1,4-5,11,19H,6-9H2,2H3,(H,32,36)(H,30,31,35);1,4-6,12H,7-10H2,2H3,(H,27,33);7H,3-5H2,1-2H3,(H,17,18);5H,2-3H2,1H3,(H,15,16)(H,17,18)/t10-;11-;12-;7-;5-/m11111/s1
• InChIKey: ITRAEFLFMBYJAL-MTMRVBJPSA-N
• XLogP: 9.66
• TPSA: 530.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2092.71
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

The IUPAC name of (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate (CID 158802527) is (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate.

What is the SMILES notation for (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

The canonical SMILES for (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate is C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(F)F)c3F)n3c2C[C@@H](F)C3)CC(F)(F)C1.C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@@H](F)C3)CC(F)(F)C1.CCOC(=O)C(=O)c1c(C)c(C(=O)O)n2c1C[C@@H](F)C2.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1F)C[C@H](F)C2.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)O)C[C@H](F)C2.

What is the InChIKey of (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

The InChIKey is ITRAEFLFMBYJAL-MTMRVBJPSA-N. The full InChI is InChI=1S/C23H19F6N7O3.C23H18F6N4O3.C22H17F3N6O4.C13H14FNO5.C11H10FNO5/c1-9-14(18(37)21(39)33-22(7-23(28,29)8-22)13-5-31-35-34-13)12-4-10(24)6-36(12)17(9)20(38)32-11-2-3-30-16(15(11)25)19(26)27;1-3-22(8-23(28,29)9-22)32-21(36)18(34)14-10(2)17(33-7-11(24)6-13(14)33)20(35)31-12-4-5-30-16(15(12)25)19(26)27;1-3-21(9-22(24,25)10-21)27-19(33)17(32)15-11(2)16(30-8-12(23)7-14(15)30)20(34)35-31-18-13(28-29-31)5-4-6-26-18;1-3-20-13(19)11(16)9-6(2)10(12(17)18)15-5-7(14)4-8(9)15;1-4-7(9(14)11(17)18)6-2-5(12)3-13(6)8(4)10(15)16/h2-3,5,10,19H,4,6-8H2,1H3,(H,33,39)(H,30,32,38)(H,31,34,35);1,4-5,11,19H,6-9H2,2H3,(H,32,36)(H,30,31,35);1,4-6,12H,7-10H2,2H3,(H,27,33);7H,3-5H2,1-2H3,(H,17,18);5H,2-3H2,1H3,(H,15,16)(H,17,18)/t10-;11-;12-;7-;5-/m11111/s1.

What are the key properties of (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate has a molecular weight of 2092.71 g/mol, XLogP of 9.66, 25 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate is sourced from PubChem (CID 158802527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).