[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl] 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;methyl 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;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;bis(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)

C106H95F6N21O28 — CID 159138702

About [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl] 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;methyl 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;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;bis(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)

[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl] 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;methyl 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;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;bis(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 159138702) has the molecular formula C106H95F6N21O28 and a molecular weight of 2225.03 g/mol. Its IUPAC name is [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl] 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;methyl 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;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;bis(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: [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl] 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;methyl 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;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;bis(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: 159138702
• Molecular Formula: C106H95F6N21O28
• Molecular Weight: 2225.03 g/mol
• Exact Mass: 2223.66
• IUPAC Name: [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl] 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;methyl 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;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;bis(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: CCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1C[C@H]1C[C@H]12.COC(=O)C(=O)c1c(C)c(C(=O)Nc2ccnc(C(F)F)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.COC(=O)C(=O)c1c(C)c(C(=O)On2nnc3cccnc32)n2c1C[C@H]1C[C@H]12.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)O)[C@@H]1C[C@@H]1C2.Cc1c(C(=O)C(=O)OC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1)[C@@H]1C[C@@H]1C2
• InChI: InChI=1S/C24H20F4N6O4.C19H17F2N3O4.2C18H15N5O5.C15H17NO5.C12H11NO5/c1-10-17(19(35)22(37)38-23(8-24(27,28)9-23)16-7-30-33-32-16)15-5-11-4-14(11)34(15)18(10)21(36)31-12-2-3-29-13(6-12)20(25)26;1-8-14(16(25)19(27)28-2)13-6-9-5-12(9)24(13)15(8)18(26)23-10-3-4-22-11(7-10)17(20)21;2*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;1-4-21-15(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/h2-3,6-7,11,14,20H,4-5,8-9H2,1H3,(H,29,31,36)(H,30,32,33);3-4,7,9,12,17H,5-6H2,1-2H3,(H,22,23,26);2*3-5,9,11H,6-7H2,1-2H3;8-9H,4-6H2,1-3H3;5-6H,2-3H2,1H3,(H,15,16)(H,17,18)/t11-,14-;9-,12-;2*9-,11-;8-,9-;5-,6-/m111111/s1
• InChIKey: KHVBTQGDGHZMNK-KYAFFUAMSA-N
• XLogP: 10.20
• TPSA: 629.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 44
• Rotatable Bonds: 27
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2225.03
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	44

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'}

Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl] 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;methyl 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;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;bis(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 [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl] 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;methyl 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;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;bis(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 159138702) is [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl] 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;methyl 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;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;bis(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 [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl] 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;methyl 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;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;bis(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 [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl] 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;methyl 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;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;bis(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 CCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1C[C@H]1C[C@H]12.COC(=O)C(=O)c1c(C)c(C(=O)Nc2ccnc(C(F)F)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.COC(=O)C(=O)c1c(C)c(C(=O)On2nnc3cccnc32)n2c1C[C@H]1C[C@H]12.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)O)[C@@H]1C[C@@H]1C2.Cc1c(C(=O)C(=O)OC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1)[C@@H]1C[C@@H]1C2.

What is the InChIKey of [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl] 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;methyl 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;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;bis(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 KHVBTQGDGHZMNK-KYAFFUAMSA-N. The full InChI is InChI=1S/C24H20F4N6O4.C19H17F2N3O4.2C18H15N5O5.C15H17NO5.C12H11NO5/c1-10-17(19(35)22(37)38-23(8-24(27,28)9-23)16-7-30-33-32-16)15-5-11-4-14(11)34(15)18(10)21(36)31-12-2-3-29-13(6-12)20(25)26;1-8-14(16(25)19(27)28-2)13-6-9-5-12(9)24(13)15(8)18(26)23-10-3-4-22-11(7-10)17(20)21;2*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;1-4-21-15(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/h2-3,6-7,11,14,20H,4-5,8-9H2,1H3,(H,29,31,36)(H,30,32,33);3-4,7,9,12,17H,5-6H2,1-2H3,(H,22,23,26);2*3-5,9,11H,6-7H2,1-2H3;8-9H,4-6H2,1-3H3;5-6H,2-3H2,1H3,(H,15,16)(H,17,18)/t11-,14-;9-,12-;2*9-,11-;8-,9-;5-,6-/m111111/s1.

What are the key properties of [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl] 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;methyl 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;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;bis(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)?

[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl] 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;methyl 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;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;bis(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 2225.03 g/mol, XLogP of 10.20, 27 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl] 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;methyl 2-[(2R,4R)-9-[[2-(difluoromethyl)-4-pyridinyl]carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetate;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;bis(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 159138702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).