(2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C97H99F13N16O16 — CID 157106449

About (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

(2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 157106449) has the molecular formula C97H99F13N16O16 and a molecular weight of 1991.93 g/mol. Its IUPAC name is (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 157106449
• Molecular Formula: C97H99F13N16O16
• Molecular Weight: 1991.93 g/mol
• Exact Mass: 1990.72
• IUPAC Name: (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3cc(F)c(C)c(F)c3)n3c2CCC3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3cc(F)c(C)c(F)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(F)c3)n3c2CCC3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)cc3)n3c2CCC3)CC(F)(F)C1
• InChI: InChI=1S/C25H24F4N4O4.C24H24F4N4O4.C24H25F3N4O4.C24H26F2N4O4/c1-10-14(26)6-13(7-15(10)27)31-21(35)19-11(2)18(17-5-12-4-16(12)33(17)19)20(34)22(36)32-24(23(37)30-3)8-25(28,29)9-24;1-11-14(25)7-13(8-15(11)26)30-20(34)18-12(2)17(16-5-4-6-32(16)18)19(33)21(35)31-23(22(36)29-3)9-24(27,28)10-23;1-12-6-7-14(9-15(12)25)29-20(33)18-13(2)17(16-5-4-8-31(16)18)19(32)21(34)30-23(22(35)28-3)10-24(26,27)11-23;1-13-6-8-15(9-7-13)28-20(32)18-14(2)17(16-5-4-10-30(16)18)19(31)21(33)29-23(22(34)27-3)11-24(25,26)12-23/h6-7,12,16H,4-5,8-9H2,1-3H3,(H,30,37)(H,31,35)(H,32,36);7-8H,4-6,9-10H2,1-3H3,(H,29,36)(H,30,34)(H,31,35);6-7,9H,4-5,8,10-11H2,1-3H3,(H,28,35)(H,29,33)(H,30,34);6-9H,4-5,10-12H2,1-3H3,(H,27,34)(H,28,32)(H,29,33)/t12-,16-;;;/m1.../s1
• InChIKey: AGIWVUYBPGMSKB-XBHYKRSBSA-N
• XLogP: 10.93
• TPSA: 437.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1991.93
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 157106449) is (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3cc(F)c(C)c(F)c3)n3c2CCC3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3cc(F)c(C)c(F)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(F)c3)n3c2CCC3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)cc3)n3c2CCC3)CC(F)(F)C1.

What is the InChIKey of (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is AGIWVUYBPGMSKB-XBHYKRSBSA-N. The full InChI is InChI=1S/C25H24F4N4O4.C24H24F4N4O4.C24H25F3N4O4.C24H26F2N4O4/c1-10-14(26)6-13(7-15(10)27)31-21(35)19-11(2)18(17-5-12-4-16(12)33(17)19)20(34)22(36)32-24(23(37)30-3)8-25(28,29)9-24;1-11-14(25)7-13(8-15(11)26)30-20(34)18-12(2)17(16-5-4-6-32(16)18)19(33)21(35)31-23(22(36)29-3)9-24(27,28)10-23;1-12-6-7-14(9-15(12)25)29-20(33)18-13(2)17(16-5-4-8-31(16)18)19(32)21(34)30-23(22(35)28-3)10-24(26,27)11-23;1-13-6-8-15(9-7-13)28-20(32)18-14(2)17(16-5-4-10-30(16)18)19(31)21(33)29-23(22(34)27-3)11-24(25,26)12-23/h6-7,12,16H,4-5,8-9H2,1-3H3,(H,30,37)(H,31,35)(H,32,36);7-8H,4-6,9-10H2,1-3H3,(H,29,36)(H,30,34)(H,31,35);6-7,9H,4-5,8,10-11H2,1-3H3,(H,28,35)(H,29,33)(H,30,34);6-9H,4-5,10-12H2,1-3H3,(H,27,34)(H,28,32)(H,29,33)/t12-,16-;;;/m1.../s1.

What are the key properties of (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

(2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 1991.93 g/mol, XLogP of 10.93, 24 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,5-difluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 157106449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).