1-[(1R,3S)-3-aminocyclohexyl]pyrrolidin-2-one;benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(4-chlorobutanoylamino)cyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one

C111H133Cl3F2N14O15S3 — CID 158443526

About 1-[(1R,3S)-3-aminocyclohexyl]pyrrolidin-2-one;benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(4-chlorobutanoylamino)cyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one

1-[(1R,3S)-3-aminocyclohexyl]pyrrolidin-2-one;benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(4-chlorobutanoylamino)cyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one (PubChem CID 158443526) has the molecular formula C111H133Cl3F2N14O15S3 and a molecular weight of 2143.92 g/mol. Its IUPAC name is 1-[(1R,3S)-3-aminocyclohexyl]pyrrolidin-2-one;benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(4-chlorobutanoylamino)cyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[(1R,3S)-3-aminocyclohexyl]pyrrolidin-2-one;benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(4-chlorobutanoylamino)cyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one
• PubChem CID: 158443526
• Molecular Formula: C111H133Cl3F2N14O15S3
• Molecular Weight: 2143.92 g/mol
• Exact Mass: 2140.83
• IUPAC Name: 1-[(1R,3S)-3-aminocyclohexyl]pyrrolidin-2-one;benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(4-chlorobutanoylamino)cyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](N5CCCC5=O)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(Cl)cnc32)cc1.N[C@@H]1CCC[C@H](CC(=O)OCc2ccccc2)C1.N[C@H]1CCC[C@@H](N2CCCC2=O)C1.O=C(CCCCl)N[C@@H]1CCC[C@H](CC(=O)OCc2ccccc2)C1.O=C(C[C@H]1CCC[C@@H](N2CCCC2=O)C1)OCc1ccccc1
• InChI: InChI=1S/C29H29ClFN5O3S.C19H14ClFN4O3S2.C19H26ClNO3.C19H25NO3.C15H21NO2.C10H18N2O/c1-18-7-9-22(10-8-18)40(38,39)36-17-24(23-14-20(30)15-33-29(23)36)28-32-16-25(31)26(34-28)13-19-4-2-5-21(12-19)35-11-3-6-27(35)37;1-11-3-5-13(6-4-11)30(27,28)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)29(2)26;20-11-5-10-18(22)21-17-9-4-8-16(12-17)13-19(23)24-14-15-6-2-1-3-7-15;21-18-10-5-11-20(18)17-9-4-8-16(12-17)13-19(22)23-14-15-6-2-1-3-7-15;16-14-8-4-7-13(9-14)10-15(17)18-11-12-5-2-1-3-6-12;11-8-3-1-4-9(7-8)12-6-2-5-10(12)13/h7-10,14-17,19,21H,2-6,11-13H2,1H3;3-10H,1-2H3;1-3,6-7,16-17H,4-5,8-14H2,(H,21,22);1-3,6-7,16-17H,4-5,8-14H2;1-3,5-6,13-14H,4,7-11,16H2;8-9H,1-7,11H2/t19-,21+;;2*16-,17+;13-,14+;8-,9+/m0.0000/s1
• InChIKey: HDCLMUIBJHRTRV-VRYAYTHOSA-N
• XLogP: 19.75
• TPSA: 393.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2143.92
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-aminocyclohexyl]pyrrolidin-2-one;benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(4-chlorobutanoylamino)cyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one?

The IUPAC name of 1-[(1R,3S)-3-aminocyclohexyl]pyrrolidin-2-one;benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(4-chlorobutanoylamino)cyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one (CID 158443526) is 1-[(1R,3S)-3-aminocyclohexyl]pyrrolidin-2-one;benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(4-chlorobutanoylamino)cyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[(1R,3S)-3-aminocyclohexyl]pyrrolidin-2-one;benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(4-chlorobutanoylamino)cyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one?

The canonical SMILES for 1-[(1R,3S)-3-aminocyclohexyl]pyrrolidin-2-one;benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(4-chlorobutanoylamino)cyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](N5CCCC5=O)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(Cl)cnc32)cc1.N[C@@H]1CCC[C@H](CC(=O)OCc2ccccc2)C1.N[C@H]1CCC[C@@H](N2CCCC2=O)C1.O=C(CCCCl)N[C@@H]1CCC[C@H](CC(=O)OCc2ccccc2)C1.O=C(C[C@H]1CCC[C@@H](N2CCCC2=O)C1)OCc1ccccc1.

What is the InChIKey of 1-[(1R,3S)-3-aminocyclohexyl]pyrrolidin-2-one;benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(4-chlorobutanoylamino)cyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one?

The InChIKey is HDCLMUIBJHRTRV-VRYAYTHOSA-N. The full InChI is InChI=1S/C29H29ClFN5O3S.C19H14ClFN4O3S2.C19H26ClNO3.C19H25NO3.C15H21NO2.C10H18N2O/c1-18-7-9-22(10-8-18)40(38,39)36-17-24(23-14-20(30)15-33-29(23)36)28-32-16-25(31)26(34-28)13-19-4-2-5-21(12-19)35-11-3-6-27(35)37;1-11-3-5-13(6-4-11)30(27,28)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)29(2)26;20-11-5-10-18(22)21-17-9-4-8-16(12-17)13-19(23)24-14-15-6-2-1-3-7-15;21-18-10-5-11-20(18)17-9-4-8-16(12-17)13-19(22)23-14-15-6-2-1-3-7-15;16-14-8-4-7-13(9-14)10-15(17)18-11-12-5-2-1-3-6-12;11-8-3-1-4-9(7-8)12-6-2-5-10(12)13/h7-10,14-17,19,21H,2-6,11-13H2,1H3;3-10H,1-2H3;1-3,6-7,16-17H,4-5,8-14H2,(H,21,22);1-3,6-7,16-17H,4-5,8-14H2;1-3,5-6,13-14H,4,7-11,16H2;8-9H,1-7,11H2/t19-,21+;;2*16-,17+;13-,14+;8-,9+/m0.0000/s1.

What are the key properties of 1-[(1R,3S)-3-aminocyclohexyl]pyrrolidin-2-one;benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(4-chlorobutanoylamino)cyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one?

1-[(1R,3S)-3-aminocyclohexyl]pyrrolidin-2-one;benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(4-chlorobutanoylamino)cyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one has a molecular weight of 2143.92 g/mol, XLogP of 19.75, 28 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3S)-3-aminocyclohexyl]pyrrolidin-2-one;benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(4-chlorobutanoylamino)cyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 158443526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).