(2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

C101H94F4N20O19 — CID 159202141

About (2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

(2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (PubChem CID 159202141) has the molecular formula C101H94F4N20O19 and a molecular weight of 1967.98 g/mol. Its IUPAC name is (2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)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)-4-pyridinyl]-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
• PubChem CID: 159202141
• Molecular Formula: C101H94F4N20O19
• Molecular Weight: 1967.98 g/mol
• Exact Mass: 1966.69
• IUPAC Name: (2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)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)c3)n3c2C[C@H]2C[C@H]23)CC1.C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)OC)n3c2C[C@H]2C[C@H]23)CC1.C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@H]2C[C@H]23)CC1.CCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1C[C@H]1C[C@H]12.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1)[C@@H]1C[C@@H]1C2
• InChI: InChI=1S/C23H21F2N7O3.C23H20F2N4O3.C22H18N6O4.C18H18N2O4.C15H17NO5/c1-10-17(19(33)22(35)29-23(3-4-23)16-9-27-31-30-16)15-7-11-6-14(11)32(15)18(10)21(34)28-12-2-5-26-13(8-12)20(24)25;1-3-23(5-6-23)28-22(32)19(30)17-11(2)18(29-15-8-12(15)9-16(17)29)21(31)27-13-4-7-26-14(10-13)20(24)25;1-3-22(6-7-22)24-20(30)18(29)16-11(2)17(27-14-9-12(14)10-15(16)27)21(31)32-28-19-13(25-26-28)5-4-8-23-19;1-4-18(5-6-18)19-16(22)15(21)13-9(2)14(17(23)24-3)20-11-7-10(11)8-12(13)20;1-4-21-15(19)13(17)11-7(2)12(14(18)20-3)16-9-5-8(9)6-10(11)16/h2,5,8-9,11,14,20H,3-4,6-7H2,1H3,(H,29,35)(H,26,28,34)(H,27,30,31);1,4,7,10,12,15,20H,5-6,8-9H2,2H3,(H,28,32)(H,26,27,31);1,4-5,8,12,14H,6-7,9-10H2,2H3,(H,24,30);1,10-11H,5-8H2,2-3H3,(H,19,22);8-9H,4-6H2,1-3H3/t11-,14-;12-,15-;12-,14-;10-,11-;8-,9-/m11111/s1
• InChIKey: KPKRAXDTQOMXCP-QPYXZWLPSA-N
• XLogP: 8.97
• TPSA: 500.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1967.98
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-4-pyridinyl]-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)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)-4-pyridinyl]-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (CID 159202141) is (2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)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)-4-pyridinyl]-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)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)-4-pyridinyl]-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)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)c3)n3c2C[C@H]2C[C@H]23)CC1.C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)OC)n3c2C[C@H]2C[C@H]23)CC1.C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@H]2C[C@H]23)CC1.CCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1C[C@H]1C[C@H]12.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1)[C@@H]1C[C@@H]1C2.

What is the InChIKey of (2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?

The InChIKey is KPKRAXDTQOMXCP-QPYXZWLPSA-N. The full InChI is InChI=1S/C23H21F2N7O3.C23H20F2N4O3.C22H18N6O4.C18H18N2O4.C15H17NO5/c1-10-17(19(33)22(35)29-23(3-4-23)16-9-27-31-30-16)15-7-11-6-14(11)32(15)18(10)21(34)28-12-2-5-26-13(8-12)20(24)25;1-3-23(5-6-23)28-22(32)19(30)17-11(2)18(29-15-8-12(15)9-16(17)29)21(31)27-13-4-7-26-14(10-13)20(24)25;1-3-22(6-7-22)24-20(30)18(29)16-11(2)17(27-14-9-12(14)10-15(16)27)21(31)32-28-19-13(25-26-28)5-4-8-23-19;1-4-18(5-6-18)19-16(22)15(21)13-9(2)14(17(23)24-3)20-11-7-10(11)8-12(13)20;1-4-21-15(19)13(17)11-7(2)12(14(18)20-3)16-9-5-8(9)6-10(11)16/h2,5,8-9,11,14,20H,3-4,6-7H2,1H3,(H,29,35)(H,26,28,34)(H,27,30,31);1,4,7,10,12,15,20H,5-6,8-9H2,2H3,(H,28,32)(H,26,27,31);1,4-5,8,12,14H,6-7,9-10H2,2H3,(H,24,30);1,10-11H,5-8H2,2-3H3,(H,19,22);8-9H,4-6H2,1-3H3/t11-,14-;12-,15-;12-,14-;10-,11-;8-,9-/m11111/s1.

What are the key properties of (2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?

(2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate has a molecular weight of 1967.98 g/mol, XLogP of 8.97, 26 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;methyl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynylcyclopropyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is sourced from PubChem (CID 159202141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).