(2S,4S)-N-(3-chloro-4-methylphenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C100H101Cl4F6N15O15 — CID 157281149

About (2S,4S)-N-(3-chloro-4-methylphenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

(2S,4S)-N-(3-chloro-4-methylphenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 157281149) has the molecular formula C100H101Cl4F6N15O15 and a molecular weight of 2008.80 g/mol. Its IUPAC name is (2S,4S)-N-(3-chloro-4-methylphenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-(3-chloro-4-methylphenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 157281149
• Molecular Formula: C100H101Cl4F6N15O15
• Molecular Weight: 2008.80 g/mol
• Exact Mass: 2005.63
• IUPAC Name: (2S,4S)-N-(3-chloro-4-methylphenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: CCC(=O)C1(CC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)n3c2CCC3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)n3c2C[C@@H]2C[C@@H]23)CC(F)(F)C1.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)c3n2CCC3)cc1Cl
• InChI: InChI=1S/C27H27ClF2N2O4.C25H25ClF2N4O4.C25H26ClF2N3O4.C23H23ClN6O3/c1-4-21(34)26(11-27(29,30)12-26)10-20(33)24(35)22-14(3)23(32-18-7-15(18)8-19(22)32)25(36)31-16-6-5-13(2)17(28)9-16;1-11-4-5-14(8-15(11)26)30-21(34)19-12(2)18(17-7-13-6-16(13)32(17)19)20(33)22(35)31-24(23(36)29-3)9-25(27,28)10-24;1-4-18(32)24(11-25(27,28)12-24)30-23(35)21(33)19-14(3)20(31-9-5-6-17(19)31)22(34)29-15-8-7-13(2)16(26)10-15;1-12-5-6-14(10-15(12)24)26-21(32)19-13(2)18(16-4-3-9-30(16)19)20(31)22(33)27-23(7-8-23)17-11-25-29-28-17/h5-6,9,15,18H,4,7-8,10-12H2,1-3H3,(H,31,36);4-5,8,13,16H,6-7,9-10H2,1-3H3,(H,29,36)(H,30,34)(H,31,35);7-8,10H,4-6,9,11-12H2,1-3H3,(H,29,34)(H,30,35);5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,32)(H,27,33)(H,25,28,29)/t15-,18-;13-,16-;;/m10../s1
• InChIKey: AZRIQNCQTMDOGY-BICXBBGDSA-N
• XLogP: 16.47
• TPSA: 413.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2008.80
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-N-(3-chloro-4-methylphenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 157281149) is (2S,4S)-N-(3-chloro-4-methylphenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

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

The canonical SMILES for (2S,4S)-N-(3-chloro-4-methylphenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CCC(=O)C1(CC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)n3c2CCC3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)n3c2C[C@@H]2C[C@@H]23)CC(F)(F)C1.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)c3n2CCC3)cc1Cl.

What is the InChIKey of (2S,4S)-N-(3-chloro-4-methylphenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is AZRIQNCQTMDOGY-BICXBBGDSA-N. The full InChI is InChI=1S/C27H27ClF2N2O4.C25H25ClF2N4O4.C25H26ClF2N3O4.C23H23ClN6O3/c1-4-21(34)26(11-27(29,30)12-26)10-20(33)24(35)22-14(3)23(32-18-7-15(18)8-19(22)32)25(36)31-16-6-5-13(2)17(28)9-16;1-11-4-5-14(8-15(11)26)30-21(34)19-12(2)18(17-7-13-6-16(13)32(17)19)20(33)22(35)31-24(23(36)29-3)9-25(27,28)10-24;1-4-18(32)24(11-25(27,28)12-24)30-23(35)21(33)19-14(3)20(31-9-5-6-17(19)31)22(34)29-15-8-7-13(2)16(26)10-15;1-12-5-6-14(10-15(12)24)26-21(32)19-13(2)18(16-4-3-9-30(16)19)20(31)22(33)27-23(7-8-23)17-11-25-29-28-17/h5-6,9,15,18H,4,7-8,10-12H2,1-3H3,(H,31,36);4-5,8,13,16H,6-7,9-10H2,1-3H3,(H,29,36)(H,30,34)(H,31,35);7-8,10H,4-6,9,11-12H2,1-3H3,(H,29,34)(H,30,35);5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,32)(H,27,33)(H,25,28,29)/t15-,18-;13-,16-;;/m10../s1.

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

(2S,4S)-N-(3-chloro-4-methylphenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 2008.80 g/mol, XLogP of 16.47, 27 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-(3-chloro-4-methylphenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 157281149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).