2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;bis((2R,4R)-N-(3-cyano-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);methyl 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;(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-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

C119H96F8N26O24 — CID 158113656

About 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;bis((2R,4R)-N-(3-cyano-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);methyl 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;(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-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;bis((2R,4R)-N-(3-cyano-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);methyl 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;(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-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (PubChem CID 158113656) has the molecular formula C119H96F8N26O24 and a molecular weight of 2426.22 g/mol. Its IUPAC name is 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;bis((2R,4R)-N-(3-cyano-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);methyl 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;(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-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.

Molecular Properties

• Compound Name: 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;bis((2R,4R)-N-(3-cyano-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);methyl 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;(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-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
• PubChem CID: 158113656
• Molecular Formula: C119H96F8N26O24
• Molecular Weight: 2426.22 g/mol
• Exact Mass: 2424.70
• IUPAC Name: 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;bis((2R,4R)-N-(3-cyano-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);methyl 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;(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-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
• SMILES: COC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C#N)c2)n2c1C[C@H]1C[C@H]12.COC(=O)C(=O)c1c(C)c(C(=O)On2nnc3cccnc32)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(C#N)c1)[C@@H]1C[C@@H]1C2.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(C#N)c1)[C@@H]1C[C@@H]1C2.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)Nc1ccc(F)c(C#N)c1)[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/2C25H20F3N7O3.C20H16FN3O4.C19H14FN3O4.C18H15N5O5.C12H11NO5/c2*1-11-19(21(36)23(38)32-24(9-25(27,28)10-24)18-8-30-34-33-18)17-6-12-5-16(12)35(17)20(11)22(37)31-14-2-3-15(26)13(4-14)7-29;1-9-16(18(25)20(27)28-2)15-7-10-6-14(10)24(15)17(9)19(26)23-12-3-4-13(21)11(5-12)8-22;1-8-15(17(24)19(26)27)14-6-9-5-13(9)23(14)16(8)18(25)22-11-2-3-12(20)10(4-11)7-21;1-8-13(15(24)18(26)27-2)12-7-9-6-11(9)22(12)14(8)17(25)28-23-16-10(20-21-23)4-3-5-19-16;1-4-8(10(14)12(17)18)7-3-5-2-6(5)13(7)9(4)11(15)16/h2*2-4,8,12,16H,5-6,9-10H2,1H3,(H,31,37)(H,32,38)(H,30,33,34);3-5,10,14H,6-7H2,1-2H3,(H,23,26);2-4,9,13H,5-6H2,1H3,(H,22,25)(H,26,27);3-5,9,11H,6-7H2,1-2H3;5-6H,2-3H2,1H3,(H,15,16)(H,17,18)/t2*12-,16-;10-,14-;9-,13-;9-,11-;5-,6-/m111111/s1
• InChIKey: FQSWWZWYBCQBJG-PAGKVYLTSA-N
• XLogP: 12.37
• TPSA: 719.30 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 27
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2426.22
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

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 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;bis((2R,4R)-N-(3-cyano-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);methyl 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;(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-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?

The IUPAC name of 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;bis((2R,4R)-N-(3-cyano-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);methyl 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;(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-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (CID 158113656) is 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;bis((2R,4R)-N-(3-cyano-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);methyl 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;(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-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.

What is the SMILES notation for 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;bis((2R,4R)-N-(3-cyano-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);methyl 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;(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-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?

The canonical SMILES for 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;bis((2R,4R)-N-(3-cyano-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);methyl 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;(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-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is COC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C#N)c2)n2c1C[C@H]1C[C@H]12.COC(=O)C(=O)c1c(C)c(C(=O)On2nnc3cccnc32)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(C#N)c1)[C@@H]1C[C@@H]1C2.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(C#N)c1)[C@@H]1C[C@@H]1C2.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)Nc1ccc(F)c(C#N)c1)[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 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;bis((2R,4R)-N-(3-cyano-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);methyl 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;(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-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?

The InChIKey is FQSWWZWYBCQBJG-PAGKVYLTSA-N. The full InChI is InChI=1S/2C25H20F3N7O3.C20H16FN3O4.C19H14FN3O4.C18H15N5O5.C12H11NO5/c2*1-11-19(21(36)23(38)32-24(9-25(27,28)10-24)18-8-30-34-33-18)17-6-12-5-16(12)35(17)20(11)22(37)31-14-2-3-15(26)13(4-14)7-29;1-9-16(18(25)20(27)28-2)15-7-10-6-14(10)24(15)17(9)19(26)23-12-3-4-13(21)11(5-12)8-22;1-8-15(17(24)19(26)27)14-6-9-5-13(9)23(14)16(8)18(25)22-11-2-3-12(20)10(4-11)7-21;1-8-13(15(24)18(26)27-2)12-7-9-6-11(9)22(12)14(8)17(25)28-23-16-10(20-21-23)4-3-5-19-16;1-4-8(10(14)12(17)18)7-3-5-2-6(5)13(7)9(4)11(15)16/h2*2-4,8,12,16H,5-6,9-10H2,1H3,(H,31,37)(H,32,38)(H,30,33,34);3-5,10,14H,6-7H2,1-2H3,(H,23,26);2-4,9,13H,5-6H2,1H3,(H,22,25)(H,26,27);3-5,9,11H,6-7H2,1-2H3;5-6H,2-3H2,1H3,(H,15,16)(H,17,18)/t2*12-,16-;10-,14-;9-,13-;9-,11-;5-,6-/m111111/s1.

What are the key properties of 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;bis((2R,4R)-N-(3-cyano-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);methyl 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;(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-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?

2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;bis((2R,4R)-N-(3-cyano-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);methyl 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;(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-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate has a molecular weight of 2426.22 g/mol, XLogP of 12.37, 27 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;bis((2R,4R)-N-(3-cyano-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);methyl 2-[(2R,4R)-9-[(3-cyano-4-fluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;(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-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is sourced from PubChem (CID 158113656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).