(2R,4R)-N-(3-chloro-4-fluorophenyl)-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;(1-ethynyl-3,3-difluorocyclobutyl)azanium;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(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;trifluoromethanesulfonate

C81H74ClF10N15O20S — CID 159464042

About (2R,4R)-N-(3-chloro-4-fluorophenyl)-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;(1-ethynyl-3,3-difluorocyclobutyl)azanium;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(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;trifluoromethanesulfonate

(2R,4R)-N-(3-chloro-4-fluorophenyl)-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;(1-ethynyl-3,3-difluorocyclobutyl)azanium;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(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;trifluoromethanesulfonate (PubChem CID 159464042) has the molecular formula C81H74ClF10N15O20S and a molecular weight of 1835.07 g/mol. Its IUPAC name is (2R,4R)-N-(3-chloro-4-fluorophenyl)-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;(1-ethynyl-3,3-difluorocyclobutyl)azanium;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(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;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: (2R,4R)-N-(3-chloro-4-fluorophenyl)-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;(1-ethynyl-3,3-difluorocyclobutyl)azanium;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(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;trifluoromethanesulfonate
• PubChem CID: 159464042
• Molecular Formula: C81H74ClF10N15O20S
• Molecular Weight: 1835.07 g/mol
• Exact Mass: 1833.45
• IUPAC Name: (2R,4R)-N-(3-chloro-4-fluorophenyl)-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;(1-ethynyl-3,3-difluorocyclobutyl)azanium;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(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;trifluoromethanesulfonate
• SMILES: C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.C#CC1([NH3+])CC(F)(F)C1.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)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1C[C@@H]1C2.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)O)[C@@H]1C[C@@H]1C2.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C24H20ClF3N6O3.C23H18F2N6O4.C15H17NO5.C12H11NO5.C6H7F2N.CHF3O3S/c1-10-18(20(35)22(37)31-23(8-24(27,28)9-23)17-7-29-33-32-17)16-5-11-4-15(11)34(16)19(10)21(36)30-12-2-3-14(26)13(25)6-12;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;1-4-21-15(19)13(17)11-7(2)12(14(18)20-3)16-9-5-8(9)6-10(11)16;1-4-8(10(14)12(17)18)7-3-5-2-6(5)13(7)9(4)11(15)16;1-2-5(9)3-6(7,8)4-5;2-1(3,4)8(5,6)7/h2-3,6-7,11,15H,4-5,8-9H2,1H3,(H,30,36)(H,31,37)(H,29,32,33);1,4-6,12,14H,7-10H2,2H3,(H,27,33);8-9H,4-6H2,1-3H3;5-6H,2-3H2,1H3,(H,15,16)(H,17,18);1H,3-4,9H2;(H,5,6,7)/t11-,15-;12-,14-;8-,9-;5-,6-;;/m1111../s1
• InChIKey: LUYLGXXQCYNYJT-LZSMIJGTSA-N
• XLogP: 7.53
• TPSA: 498.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1835.07
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(3-chloro-4-fluorophenyl)-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;(1-ethynyl-3,3-difluorocyclobutyl)azanium;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(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;trifluoromethanesulfonate?

The IUPAC name of (2R,4R)-N-(3-chloro-4-fluorophenyl)-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;(1-ethynyl-3,3-difluorocyclobutyl)azanium;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(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;trifluoromethanesulfonate (CID 159464042) is (2R,4R)-N-(3-chloro-4-fluorophenyl)-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;(1-ethynyl-3,3-difluorocyclobutyl)azanium;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(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;trifluoromethanesulfonate.

What is the SMILES notation for (2R,4R)-N-(3-chloro-4-fluorophenyl)-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;(1-ethynyl-3,3-difluorocyclobutyl)azanium;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(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;trifluoromethanesulfonate?

The canonical SMILES for (2R,4R)-N-(3-chloro-4-fluorophenyl)-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;(1-ethynyl-3,3-difluorocyclobutyl)azanium;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(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;trifluoromethanesulfonate is C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.C#CC1([NH3+])CC(F)(F)C1.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)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1C[C@@H]1C2.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)O)[C@@H]1C[C@@H]1C2.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of (2R,4R)-N-(3-chloro-4-fluorophenyl)-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;(1-ethynyl-3,3-difluorocyclobutyl)azanium;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(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;trifluoromethanesulfonate?

The InChIKey is LUYLGXXQCYNYJT-LZSMIJGTSA-N. The full InChI is InChI=1S/C24H20ClF3N6O3.C23H18F2N6O4.C15H17NO5.C12H11NO5.C6H7F2N.CHF3O3S/c1-10-18(20(35)22(37)31-23(8-24(27,28)9-23)17-7-29-33-32-17)16-5-11-4-15(11)34(16)19(10)21(36)30-12-2-3-14(26)13(25)6-12;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;1-4-21-15(19)13(17)11-7(2)12(14(18)20-3)16-9-5-8(9)6-10(11)16;1-4-8(10(14)12(17)18)7-3-5-2-6(5)13(7)9(4)11(15)16;1-2-5(9)3-6(7,8)4-5;2-1(3,4)8(5,6)7/h2-3,6-7,11,15H,4-5,8-9H2,1H3,(H,30,36)(H,31,37)(H,29,32,33);1,4-6,12,14H,7-10H2,2H3,(H,27,33);8-9H,4-6H2,1-3H3;5-6H,2-3H2,1H3,(H,15,16)(H,17,18);1H,3-4,9H2;(H,5,6,7)/t11-,15-;12-,14-;8-,9-;5-,6-;;/m1111../s1.

What are the key properties of (2R,4R)-N-(3-chloro-4-fluorophenyl)-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;(1-ethynyl-3,3-difluorocyclobutyl)azanium;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(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;trifluoromethanesulfonate?

(2R,4R)-N-(3-chloro-4-fluorophenyl)-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;(1-ethynyl-3,3-difluorocyclobutyl)azanium;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(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;trifluoromethanesulfonate has a molecular weight of 1835.07 g/mol, XLogP of 7.53, 18 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-(3-chloro-4-fluorophenyl)-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;(1-ethynyl-3,3-difluorocyclobutyl)azanium;methyl (2R,4R)-7-(2-ethoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;(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;trifluoromethanesulfonate is sourced from PubChem (CID 159464042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).