(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-8-methyl-7-oxalo-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

C83H68F12N18O15 — CID 158741866

About (2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-8-methyl-7-oxalo-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-8-methyl-7-oxalo-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (PubChem CID 158741866) has the molecular formula C83H68F12N18O15 and a molecular weight of 1785.54 g/mol. Its IUPAC name is (2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-8-methyl-7-oxalo-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.

Molecular Properties

• Compound Name: (2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-8-methyl-7-oxalo-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
• PubChem CID: 158741866
• Molecular Formula: C83H68F12N18O15
• Molecular Weight: 1785.54 g/mol
• Exact Mass: 1784.49
• IUPAC Name: (2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-8-methyl-7-oxalo-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
• SMILES: C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(F)F)c3F)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1F)[C@@H]1C[C@@H]1C2.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)O)[C@@H]1C[C@@H]1C2
• InChI: InChI=1S/C24H20F5N7O3.C24H19F5N4O3.C23H18F2N6O4.C12H11NO5/c1-9-15(19(37)22(39)33-23(7-24(28,29)8-23)14-6-31-35-34-14)13-5-10-4-12(10)36(13)18(9)21(38)32-11-2-3-30-17(16(11)25)20(26)27;1-3-23(8-24(28,29)9-23)32-22(36)19(34)15-10(2)18(33-13-6-11(13)7-14(15)33)21(35)31-12-4-5-30-17(16(12)25)20(26)27;1-3-22(9-23(24,25)10-22)27-20(33)18(32)16-11(2)17(30-14-7-12(14)8-15(16)30)21(34)35-31-19-13(28-29-31)5-4-6-26-19;1-4-8(10(14)12(17)18)7-3-5-2-6(5)13(7)9(4)11(15)16/h2-3,6,10,12,20H,4-5,7-8H2,1H3,(H,33,39)(H,30,32,38)(H,31,34,35);1,4-5,11,13,20H,6-9H2,2H3,(H,32,36)(H,30,31,35);1,4-6,12,14H,7-10H2,2H3,(H,27,33);5-6H,2-3H2,1H3,(H,15,16)(H,17,18)/t10-,12-;11-,13-;12-,14-;5-,6-/m1111/s1
• InChIKey: IMJXMMPVBNZBNP-MFBKJEQPSA-N
• XLogP: 9.42
• TPSA: 445.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1785.54
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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 (2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-8-methyl-7-oxalo-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?

The IUPAC name of (2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-8-methyl-7-oxalo-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (CID 158741866) is (2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-8-methyl-7-oxalo-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.

What is the SMILES notation for (2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-8-methyl-7-oxalo-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?

The canonical SMILES for (2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-8-methyl-7-oxalo-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(F)F)c3F)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1F)[C@@H]1C[C@@H]1C2.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)O)[C@@H]1C[C@@H]1C2.

What is the InChIKey of (2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-8-methyl-7-oxalo-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?

The InChIKey is IMJXMMPVBNZBNP-MFBKJEQPSA-N. The full InChI is InChI=1S/C24H20F5N7O3.C24H19F5N4O3.C23H18F2N6O4.C12H11NO5/c1-9-15(19(37)22(39)33-23(7-24(28,29)8-23)14-6-31-35-34-14)13-5-10-4-12(10)36(13)18(9)21(38)32-11-2-3-30-17(16(11)25)20(26)27;1-3-23(8-24(28,29)9-23)32-22(36)19(34)15-10(2)18(33-13-6-11(13)7-14(15)33)21(35)31-12-4-5-30-17(16(12)25)20(26)27;1-3-22(9-23(24,25)10-22)27-20(33)18(32)16-11(2)17(30-14-7-12(14)8-15(16)30)21(34)35-31-19-13(28-29-31)5-4-6-26-19;1-4-8(10(14)12(17)18)7-3-5-2-6(5)13(7)9(4)11(15)16/h2-3,6,10,12,20H,4-5,7-8H2,1H3,(H,33,39)(H,30,32,38)(H,31,34,35);1,4-5,11,13,20H,6-9H2,2H3,(H,32,36)(H,30,31,35);1,4-6,12,14H,7-10H2,2H3,(H,27,33);5-6H,2-3H2,1H3,(H,15,16)(H,17,18)/t10-,12-;11-,13-;12-,14-;5-,6-/m1111/s1.

What are the key properties of (2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-8-methyl-7-oxalo-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?

(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-8-methyl-7-oxalo-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate has a molecular weight of 1785.54 g/mol, XLogP of 9.42, 21 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-8-methyl-7-oxalo-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is sourced from PubChem (CID 158741866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).