N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-oxo-3-(3-pyridin-2-ylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide

C98H102ClF2N11O14S — CID 158186259

About N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-oxo-3-(3-pyridin-2-ylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide

N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-oxo-3-(3-pyridin-2-ylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide (PubChem CID 158186259) has the molecular formula C98H102ClF2N11O14S and a molecular weight of 1763.47 g/mol. Its IUPAC name is N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-oxo-3-(3-pyridin-2-ylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-oxo-3-(3-pyridin-2-ylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide
• PubChem CID: 158186259
• Molecular Formula: C98H102ClF2N11O14S
• Molecular Weight: 1763.47 g/mol
• Exact Mass: 1761.70
• IUPAC Name: N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-oxo-3-(3-pyridin-2-ylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cn1.CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3ccccn3)C2)cn1.CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cc1.COc1ccccc1C1CCN(C(=O)Cc2c(F)cccc2F)C1.O=C(Cc1ccccc1Cl)N1CCC(c2ccccn2)C1
• InChI: InChI=1S/C22H25NO5S.C21H21N3O4.C19H19F2NO2.C19H20N4O2.C17H17ClN2O/c1-15(2)29(25,26)19-6-3-16(4-7-19)11-22(24)23-10-9-18(13-23)17-5-8-20-21(12-17)28-14-27-20;1-14(25)23-20-6-2-15(11-22-20)3-7-21(26)24-9-8-17(12-24)16-4-5-18-19(10-16)28-13-27-18;1-24-18-8-3-2-5-14(18)13-9-10-22(12-13)19(23)11-15-16(20)6-4-7-17(15)21;1-14(24)22-18-7-5-15(12-21-18)6-8-19(25)23-11-9-16(13-23)17-4-2-3-10-20-17;18-15-6-2-1-5-13(15)11-17(21)20-10-8-14(12-20)16-7-3-4-9-19-16/h3-8,12,15,18H,9-11,13-14H2,1-2H3;2-7,10-11,17H,8-9,12-13H2,1H3,(H,22,23,25);2-8,13H,9-12H2,1H3;2-8,10,12,16H,9,11,13H2,1H3,(H,21,22,24);1-7,9,14H,8,10-12H2/b;7-3+;;8-6+
• InChIKey: FZEDOUJFLKNYIU-SBQCBSRISA-N
• XLogP: 15.24
• TPSA: 291.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1763.47
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-oxo-3-(3-pyridin-2-ylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide?

The IUPAC name of N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-oxo-3-(3-pyridin-2-ylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide (CID 158186259) is N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-oxo-3-(3-pyridin-2-ylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-oxo-3-(3-pyridin-2-ylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-oxo-3-(3-pyridin-2-ylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cn1.CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3ccccn3)C2)cn1.CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cc1.COc1ccccc1C1CCN(C(=O)Cc2c(F)cccc2F)C1.O=C(Cc1ccccc1Cl)N1CCC(c2ccccn2)C1.

What is the InChIKey of N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-oxo-3-(3-pyridin-2-ylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide?

The InChIKey is FZEDOUJFLKNYIU-SBQCBSRISA-N. The full InChI is InChI=1S/C22H25NO5S.C21H21N3O4.C19H19F2NO2.C19H20N4O2.C17H17ClN2O/c1-15(2)29(25,26)19-6-3-16(4-7-19)11-22(24)23-10-9-18(13-23)17-5-8-20-21(12-17)28-14-27-20;1-14(25)23-20-6-2-15(11-22-20)3-7-21(26)24-9-8-17(12-24)16-4-5-18-19(10-16)28-13-27-18;1-24-18-8-3-2-5-14(18)13-9-10-22(12-13)19(23)11-15-16(20)6-4-7-17(15)21;1-14(24)22-18-7-5-15(12-21-18)6-8-19(25)23-11-9-16(13-23)17-4-2-3-10-20-17;18-15-6-2-1-5-13(15)11-17(21)20-10-8-14(12-20)16-7-3-4-9-19-16/h3-8,12,15,18H,9-11,13-14H2,1-2H3;2-7,10-11,17H,8-9,12-13H2,1H3,(H,22,23,25);2-8,13H,9-12H2,1H3;2-8,10,12,16H,9,11,13H2,1H3,(H,21,22,24);1-7,9,14H,8,10-12H2/b;7-3+;;8-6+;.

What are the key properties of N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-oxo-3-(3-pyridin-2-ylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide?

N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-oxo-3-(3-pyridin-2-ylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide has a molecular weight of 1763.47 g/mol, XLogP of 15.24, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-oxo-3-(3-pyridin-2-ylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 158186259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).