(2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate

C61H62ClF7N10O14 — CID 157486483

About (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate

(2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate (PubChem CID 157486483) has the molecular formula C61H62ClF7N10O14 and a molecular weight of 1327.66 g/mol. Its IUPAC name is (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate.

Molecular Properties

• Compound Name: (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate
• PubChem CID: 157486483
• Molecular Formula: C61H62ClF7N10O14
• Molecular Weight: 1327.66 g/mol
• Exact Mass: 1326.40
• IUPAC Name: (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate
• SMILES: CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2[C@@H]2C[C@@H]2C3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)O)n3c2[C@@H]2C[C@@H]2C3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)OC)n3c2[C@@H]2C[C@@H]2C3)CC(F)(F)C1
• InChI: InChI=1S/C24H22ClF3N4O4.C19H21F2N3O5.C18H19F2N3O5/c1-10-16(19(33)21(35)31-23(22(36)29-2)8-24(27,28)9-23)18-13-5-11(13)7-32(18)17(10)20(34)30-12-3-4-15(26)14(25)6-12;1-8-11(13-10-4-9(10)5-24(13)12(8)16(27)29-3)14(25)15(26)23-18(17(28)22-2)6-19(20,21)7-18;1-7-10(12-9-3-8(9)4-23(12)11(7)15(26)27)13(24)14(25)22-17(16(28)21-2)5-18(19,20)6-17/h3-4,6,11,13H,5,7-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35);9-10H,4-7H2,1-3H3,(H,22,28)(H,23,26);8-9H,3-6H2,1-2H3,(H,21,28)(H,22,25)(H,26,27)/t11-,13-;9-,10-;8-,9-/m111/s1
• InChIKey: BWTUCXROOFWYFF-OWLMIECUSA-N
• XLogP: 4.91
• TPSA: 333.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.66
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate?

The IUPAC name of (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate (CID 157486483) is (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate.

What is the SMILES notation for (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate?

The canonical SMILES for (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2[C@@H]2C[C@@H]2C3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)O)n3c2[C@@H]2C[C@@H]2C3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)OC)n3c2[C@@H]2C[C@@H]2C3)CC(F)(F)C1.

What is the InChIKey of (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate?

The InChIKey is BWTUCXROOFWYFF-OWLMIECUSA-N. The full InChI is InChI=1S/C24H22ClF3N4O4.C19H21F2N3O5.C18H19F2N3O5/c1-10-16(19(33)21(35)31-23(22(36)29-2)8-24(27,28)9-23)18-13-5-11(13)7-32(18)17(10)20(34)30-12-3-4-15(26)14(25)6-12;1-8-11(13-10-4-9(10)5-24(13)12(8)16(27)29-3)14(25)15(26)23-18(17(28)22-2)6-19(20,21)7-18;1-7-10(12-9-3-8(9)4-23(12)11(7)15(26)27)13(24)14(25)22-17(16(28)21-2)5-18(19,20)6-17/h3-4,6,11,13H,5,7-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35);9-10H,4-7H2,1-3H3,(H,22,28)(H,23,26);8-9H,3-6H2,1-2H3,(H,21,28)(H,22,25)(H,26,27)/t11-,13-;9-,10-;8-,9-/m111/s1.

What are the key properties of (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate?

(2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate has a molecular weight of 1327.66 g/mol, XLogP of 4.91, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate is sourced from PubChem (CID 157486483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).