(2R,4S)-N-(3-chloro-4-methylphenyl)-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,4R)-N-(3-cyano-4-methylphenyl)-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;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C99H95ClF10N20O14 — CID 157370680

About (2R,4S)-N-(3-chloro-4-methylphenyl)-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,4R)-N-(3-cyano-4-methylphenyl)-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;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

(2R,4S)-N-(3-chloro-4-methylphenyl)-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,4R)-N-(3-cyano-4-methylphenyl)-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;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 157370680) has the molecular formula C99H95ClF10N20O14 and a molecular weight of 2014.41 g/mol. Its IUPAC name is (2R,4S)-N-(3-chloro-4-methylphenyl)-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,4R)-N-(3-cyano-4-methylphenyl)-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;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-N-(3-chloro-4-methylphenyl)-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,4R)-N-(3-cyano-4-methylphenyl)-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;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 157370680
• Molecular Formula: C99H95ClF10N20O14
• Molecular Weight: 2014.41 g/mol
• Exact Mass: 2012.69
• IUPAC Name: (2R,4S)-N-(3-chloro-4-methylphenyl)-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,4R)-N-(3-cyano-4-methylphenyl)-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;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(C#N)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(Cl)c3)n3c2[C@@H]2C[C@@H]2C3)CC(F)(F)C1.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)cc1)CCC2.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)c3n2CCC3)cc1F
• InChI: InChI=1S/C27H26F2N4O4.C25H25ClF2N4O4.C24H23F3N6O3.C23H21F3N6O3/c1-4-20(34)26(11-27(28,29)12-26)32-25(37)23(35)21-14(3)22(33-18-8-15(18)9-19(21)33)24(36)31-17-6-5-13(2)16(7-17)10-30;1-11-4-5-14(7-16(11)26)30-21(34)18-12(2)17(19-15-6-13(15)8-32(18)19)20(33)22(35)31-24(23(36)29-3)9-25(27,28)10-24;1-12-5-6-14(8-15(12)25)29-21(35)19-13(2)18(16-4-3-7-33(16)19)20(34)22(36)30-23(10-24(26,27)11-23)17-9-28-32-31-17;1-12-17(19(33)21(35)29-22(10-23(25,26)11-22)16-9-27-31-30-16)15-3-2-8-32(15)18(12)20(34)28-14-6-4-13(24)5-7-14/h5-7,15,18H,4,8-9,11-12H2,1-3H3,(H,31,36)(H,32,37);4-5,7,13,15H,6,8-10H2,1-3H3,(H,29,36)(H,30,34)(H,31,35);5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,29,35)(H,30,36)(H,28,31,32);4-7,9H,2-3,8,10-11H2,1H3,(H,28,34)(H,29,35)(H,27,30,31)/t15-,18-;13-,15-;;/m11../s1
• InChIKey: BJSMSFDAAYIDQY-KRPOCLRCSA-N
• XLogP: 13.19
• TPSA: 473.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2014.41
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

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-methylphenyl)-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,4R)-N-(3-cyano-4-methylphenyl)-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;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of (2R,4S)-N-(3-chloro-4-methylphenyl)-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,4R)-N-(3-cyano-4-methylphenyl)-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;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 157370680) is (2R,4S)-N-(3-chloro-4-methylphenyl)-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,4R)-N-(3-cyano-4-methylphenyl)-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;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for (2R,4S)-N-(3-chloro-4-methylphenyl)-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,4R)-N-(3-cyano-4-methylphenyl)-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;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for (2R,4S)-N-(3-chloro-4-methylphenyl)-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,4R)-N-(3-cyano-4-methylphenyl)-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;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(C#N)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(Cl)c3)n3c2[C@@H]2C[C@@H]2C3)CC(F)(F)C1.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)cc1)CCC2.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)c3n2CCC3)cc1F.

What is the InChIKey of (2R,4S)-N-(3-chloro-4-methylphenyl)-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,4R)-N-(3-cyano-4-methylphenyl)-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;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is BJSMSFDAAYIDQY-KRPOCLRCSA-N. The full InChI is InChI=1S/C27H26F2N4O4.C25H25ClF2N4O4.C24H23F3N6O3.C23H21F3N6O3/c1-4-20(34)26(11-27(28,29)12-26)32-25(37)23(35)21-14(3)22(33-18-8-15(18)9-19(21)33)24(36)31-17-6-5-13(2)16(7-17)10-30;1-11-4-5-14(7-16(11)26)30-21(34)18-12(2)17(19-15-6-13(15)8-32(18)19)20(33)22(35)31-24(23(36)29-3)9-25(27,28)10-24;1-12-5-6-14(8-15(12)25)29-21(35)19-13(2)18(16-4-3-7-33(16)19)20(34)22(36)30-23(10-24(26,27)11-23)17-9-28-32-31-17;1-12-17(19(33)21(35)29-22(10-23(25,26)11-22)16-9-27-31-30-16)15-3-2-8-32(15)18(12)20(34)28-14-6-4-13(24)5-7-14/h5-7,15,18H,4,8-9,11-12H2,1-3H3,(H,31,36)(H,32,37);4-5,7,13,15H,6,8-10H2,1-3H3,(H,29,36)(H,30,34)(H,31,35);5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,29,35)(H,30,36)(H,28,31,32);4-7,9H,2-3,8,10-11H2,1H3,(H,28,34)(H,29,35)(H,27,30,31)/t15-,18-;13-,15-;;/m11../s1.

What are the key properties of (2R,4S)-N-(3-chloro-4-methylphenyl)-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,4R)-N-(3-cyano-4-methylphenyl)-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;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

(2R,4S)-N-(3-chloro-4-methylphenyl)-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,4R)-N-(3-cyano-4-methylphenyl)-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;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 2014.41 g/mol, XLogP of 13.19, 25 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-(3-chloro-4-methylphenyl)-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,4R)-N-(3-cyano-4-methylphenyl)-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;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 157370680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).