N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-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

C₇₂H₇₈Cl₃F₂N₁₃O₁₂S — CID 159106122

About N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-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

N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-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 159106122) has the molecular formula C₇₂H₇₈Cl₃F₂N₁₃O₁₂S and a molecular weight of 1493.92 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-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: N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-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: 159106122
• Molecular Formula: C₇₂H₇₈Cl₃F₂N₁₃O₁₂S
• Molecular Weight: 1493.92 g/mol
• Exact Mass: 1491.46
• IUPAC Name: N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-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: Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C)COC3)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(CNC4(C)CS(=O)(=O)C4)CC(F)(F)C3)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)c3n2CCC3)cc1Cl
• InChI: InChI=1S/C27H31ClF2N4O5S.C23H23ClN6O3.C22H24ClN3O4/c1-15-6-7-17(9-18(15)28)32-23(36)21-16(2)20(19-5-4-8-34(19)21)22(35)24(37)33-26(10-27(29,30)11-26)12-31-25(3)13-40(38,39)14-25;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;1-12-6-7-14(9-15(12)23)24-20(28)18-13(2)17(16-5-4-8-26(16)18)19(27)21(29)25-22(3)10-30-11-22/h6-7,9,31H,4-5,8,10-14H2,1-3H3,(H,32,36)(H,33,37);5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,32)(H,27,33)(H,25,28,29);6-7,9H,4-5,8,10-11H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: KDXHUOXKWPVKTR-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 337.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1493.92
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-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 N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-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 159106122) is N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-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 N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-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 N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-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 Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C)COC3)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(CNC4(C)CS(=O)(=O)C4)CC(F)(F)C3)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)c3n2CCC3)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-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 KDXHUOXKWPVKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF2N4O5S.C23H23ClN6O3.C22H24ClN3O4/c1-15-6-7-17(9-18(15)28)32-23(36)21-16(2)20(19-5-4-8-34(19)21)22(35)24(37)33-26(10-27(29,30)11-26)12-31-25(3)13-40(38,39)14-25;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;1-12-6-7-14(9-15(12)23)24-20(28)18-13(2)17(16-5-4-8-26(16)18)19(27)21(29)25-22(3)10-30-11-22/h6-7,9,31H,4-5,8,10-14H2,1-3H3,(H,32,36)(H,33,37);5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,32)(H,27,33)(H,25,28,29);6-7,9H,4-5,8,10-11H2,1-3H3,(H,24,28)(H,25,29).

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

N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-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 1493.92 g/mol, XLogP of 9.31, 19 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-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 159106122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159106122 — identifiers, structure, computed properties (public domain)

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