(2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;methane

C102H101F12N19O14 — CID 159004763

About (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;methane

(2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;methane (PubChem CID 159004763) has the molecular formula C102H101F12N19O14 and a molecular weight of 2045.02 g/mol. Its IUPAC name is (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;methane.

Molecular Properties

• Compound Name: (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;methane
• PubChem CID: 159004763
• Molecular Formula: C102H101F12N19O14
• Molecular Weight: 2045.02 g/mol
• Exact Mass: 2043.76
• IUPAC Name: (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;methane
• SMILES: C.CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(F)c3)c3n2[C@@H]2C[C@@H]2C3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(F)c3)c3n2[C@H]2C[C@H]2C3)CC(F)(F)C1.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)n3c2C[C@@H]2C[C@@H]23)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)n3c2C[C@H]2C[C@H]23)cc1F
• InChI: InChI=1S/C26H26F3N3O4.2C25H23F3N6O3.C25H25F3N4O4.CH4/c1-4-19(33)25(10-26(28,29)11-25)31-24(36)22(34)21-13(3)20(18-8-14-7-17(14)32(18)21)23(35)30-15-6-5-12(2)16(27)9-15;2*1-11-3-4-14(7-15(11)26)30-22(36)19-12(2)20(34-16-5-13(16)6-17(19)34)21(35)23(37)31-24(9-25(27,28)10-24)18-8-29-33-32-18;1-11-4-5-14(8-15(11)26)30-21(34)18-12(2)19(32-16-6-13(16)7-17(18)32)20(33)22(35)31-24(23(36)29-3)9-25(27,28)10-24;/h5-6,9,14,17H,4,7-8,10-11H2,1-3H3,(H,30,35)(H,31,36);2*3-4,7-8,13,16H,5-6,9-10H2,1-2H3,(H,30,36)(H,31,37)(H,29,32,33);4-5,8,13,16H,6-7,9-10H2,1-3H3,(H,29,36)(H,30,34)(H,31,35);1H4/t14-,17-;3*13-,16-;/m1100./s1
• InChIKey: JRTZQAQOKNSRRK-ZJHVOQJCSA-N
• XLogP: 14.23
• TPSA: 450.11 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2045.02
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;methane?

The IUPAC name of (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;methane (CID 159004763) is (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;methane.

What is the SMILES notation for (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;methane?

The canonical SMILES for (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;methane is C.CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(F)c3)c3n2[C@@H]2C[C@@H]2C3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(F)c3)c3n2[C@H]2C[C@H]2C3)CC(F)(F)C1.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)n3c2C[C@@H]2C[C@@H]23)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)n3c2C[C@H]2C[C@H]23)cc1F.

What is the InChIKey of (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;methane?

The InChIKey is JRTZQAQOKNSRRK-ZJHVOQJCSA-N. The full InChI is InChI=1S/C26H26F3N3O4.2C25H23F3N6O3.C25H25F3N4O4.CH4/c1-4-19(33)25(10-26(28,29)11-25)31-24(36)22(34)21-13(3)20(18-8-14-7-17(14)32(18)21)23(35)30-15-6-5-12(2)16(27)9-15;2*1-11-3-4-14(7-15(11)26)30-22(36)19-12(2)20(34-16-5-13(16)6-17(19)34)21(35)23(37)31-24(9-25(27,28)10-24)18-8-29-33-32-18;1-11-4-5-14(8-15(11)26)30-21(34)18-12(2)19(32-16-6-13(16)7-17(18)32)20(33)22(35)31-24(23(36)29-3)9-25(27,28)10-24;/h5-6,9,14,17H,4,7-8,10-11H2,1-3H3,(H,30,35)(H,31,36);2*3-4,7-8,13,16H,5-6,9-10H2,1-2H3,(H,30,36)(H,31,37)(H,29,32,33);4-5,8,13,16H,6-7,9-10H2,1-3H3,(H,29,36)(H,30,34)(H,31,35);1H4/t14-,17-;3*13-,16-;/m1100./s1.

What are the key properties of (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;methane?

(2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;methane has a molecular weight of 2045.02 g/mol, XLogP of 14.23, 25 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2R,4R)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;(2S,4S)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide;methane is sourced from PubChem (CID 159004763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).