(2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

C50H45F5N10O9 — CID 160781198

About (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

(2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (PubChem CID 160781198) has the molecular formula C50H45F5N10O9 and a molecular weight of 1024.96 g/mol. Its IUPAC name is (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)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-(3-cyano-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
• PubChem CID: 160781198
• Molecular Formula: C50H45F5N10O9
• Molecular Weight: 1024.96 g/mol
• Exact Mass: 1024.33
• IUPAC Name: (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
• SMILES: CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
• InChI: InChI=1S/C26H23F3N4O4.C24H22F2N6O5/c1-3-19(34)25(10-26(28,29)11-25)32-24(37)22(35)20-12(2)21(33-17-7-13(17)8-18(20)33)23(36)31-15-4-5-16(27)14(6-15)9-30;1-3-16(33)23(9-24(25,26)10-23)28-21(35)19(34)17-11(2)18(31-14-7-12(14)8-15(17)31)22(36)37-32-20-13(29-30-32)5-4-6-27-20/h4-6,13,17H,3,7-8,10-11H2,1-2H3,(H,31,36)(H,32,37);4-6,12,14H,3,7-10H2,1-2H3,(H,28,35)/t13-,17-;12-,14-/m11/s1
• InChIKey: SAPDTLYAYUWBLP-PCISEBMGSA-N
• XLogP: 5.39
• TPSA: 259.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.96
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)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-(3-cyano-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (CID 160781198) is (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)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-(3-cyano-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)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-(3-cyano-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.

What is the InChIKey of (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?

The InChIKey is SAPDTLYAYUWBLP-PCISEBMGSA-N. The full InChI is InChI=1S/C26H23F3N4O4.C24H22F2N6O5/c1-3-19(34)25(10-26(28,29)11-25)32-24(37)22(35)20-12(2)21(33-17-7-13(17)8-18(20)33)23(36)31-15-4-5-16(27)14(6-15)9-30;1-3-16(33)23(9-24(25,26)10-23)28-21(35)19(34)17-11(2)18(31-14-7-12(14)8-15(17)31)22(36)37-32-20-13(29-30-32)5-4-6-27-20/h4-6,13,17H,3,7-8,10-11H2,1-2H3,(H,31,36)(H,32,37);4-6,12,14H,3,7-10H2,1-2H3,(H,28,35)/t13-,17-;12-,14-/m11/s1.

What are the key properties of (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?

(2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate has a molecular weight of 1024.96 g/mol, XLogP of 5.39, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is sourced from PubChem (CID 160781198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).