(2R,4R)-N-[2-(difluoromethyl)-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;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;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

C88H81F6N17O22 — CID 162151061

About (2R,4R)-N-[2-(difluoromethyl)-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;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;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

(2R,4R)-N-[2-(difluoromethyl)-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;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;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 162151061) has the molecular formula C88H81F6N17O22 and a molecular weight of 1842.70 g/mol. Its IUPAC name is (2R,4R)-N-[2-(difluoromethyl)-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;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;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: (2R,4R)-N-[2-(difluoromethyl)-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;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;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: 162151061
• Molecular Formula: C88H81F6N17O22
• Molecular Weight: 1842.70 g/mol
• Exact Mass: 1841.56
• IUPAC Name: (2R,4R)-N-[2-(difluoromethyl)-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;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;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.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)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/C24H21F4N7O3.C19H17F2N3O4.C18H15N5O5.C15H17NO5.C12H11NO5/c1-10-17(19(36)22(38)32-23(8-24(27,28)9-23)16-7-30-34-33-16)15-5-11-4-14(11)35(15)18(10)21(37)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;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,32,38)(H,29,31,37)(H,30,33,34);3-4,7,9,12,17H,5-6H2,1-2H3,(H,22,23,26);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-;9-,11-;8-,9-;5-,6-/m11111/s1
• InChIKey: ZLFFMQJKQVUWJZ-ZRMMFAKLSA-N
• XLogP: 9.10
• TPSA: 514.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1842.70
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

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 (2R,4R)-N-[2-(difluoromethyl)-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;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;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 (2R,4R)-N-[2-(difluoromethyl)-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;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;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 162151061) is (2R,4R)-N-[2-(difluoromethyl)-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;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;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 (2R,4R)-N-[2-(difluoromethyl)-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;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;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 (2R,4R)-N-[2-(difluoromethyl)-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;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;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.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)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 (2R,4R)-N-[2-(difluoromethyl)-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;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;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 ZLFFMQJKQVUWJZ-ZRMMFAKLSA-N. The full InChI is InChI=1S/C24H21F4N7O3.C19H17F2N3O4.C18H15N5O5.C15H17NO5.C12H11NO5/c1-10-17(19(36)22(38)32-23(8-24(27,28)9-23)16-7-30-34-33-16)15-5-11-4-14(11)35(15)18(10)21(37)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;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,32,38)(H,29,31,37)(H,30,33,34);3-4,7,9,12,17H,5-6H2,1-2H3,(H,22,23,26);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-;9-,11-;8-,9-;5-,6-/m11111/s1.

What are the key properties of (2R,4R)-N-[2-(difluoromethyl)-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;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;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?

(2R,4R)-N-[2-(difluoromethyl)-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;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;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 1842.70 g/mol, XLogP of 9.10, 23 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-[2-(difluoromethyl)-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;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;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 162151061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).