(2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-[(E)-2-quinolin-6-ylethenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-ethenylquinoline;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[(E)-2-quinolin-6-ylethenyl]quinoline-4-carboxylic acid

C96H83BBr2F4IN12O9- — CID 159029355

About (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-[(E)-2-quinolin-6-ylethenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-ethenylquinoline;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[(E)-2-quinolin-6-ylethenyl]quinoline-4-carboxylic acid

(2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-[(E)-2-quinolin-6-ylethenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-ethenylquinoline;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[(E)-2-quinolin-6-ylethenyl]quinoline-4-carboxylic acid (PubChem CID 159029355) has the molecular formula C96H83BBr2F4IN12O9- and a molecular weight of 1922.31 g/mol. Its IUPAC name is (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-[(E)-2-quinolin-6-ylethenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-ethenylquinoline;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[(E)-2-quinolin-6-ylethenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-[(E)-2-quinolin-6-ylethenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-ethenylquinoline;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[(E)-2-quinolin-6-ylethenyl]quinoline-4-carboxylic acid
• PubChem CID: 159029355
• Molecular Formula: C96H83BBr2F4IN12O9-
• Molecular Weight: 1922.31 g/mol
• Exact Mass: 1919.39
• IUPAC Name: (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-[(E)-2-quinolin-6-ylethenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-ethenylquinoline;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[(E)-2-quinolin-6-ylethenyl]quinoline-4-carboxylic acid
• SMILES: Brc1ccc2ncccc2c1.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ccc2ncccc2c1.N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(/C=C/c3ccc4ncccc4c3)cc12.N#C[C@@H]1CC(F)(F)CN1C(=O)CC[I-]N.O=C(O)c1ccnc2ccc(/C=C/c3ccc4ncccc4c3)cc12.O=C(O)c1ccnc2ccc(Br)cc12
• InChI: InChI=1S/C29H22F2N4O2.C21H14N2O2.C11H9N.C10H6BrNO2.C9H6BrN.C8H15BO2.C8H11F2IN3O/c30-29(31)16-22(17-32)35(18-29)28(37)10-9-27(36)23-11-13-34-26-8-6-20(15-24(23)26)4-3-19-5-7-25-21(14-19)2-1-12-33-25;24-21(25)17-9-11-23-20-8-6-15(13-18(17)20)4-3-14-5-7-19-16(12-14)2-1-10-22-19;1-2-9-5-6-11-10(8-9)4-3-7-12-11;11-6-1-2-9-8(5-6)7(10(13)14)3-4-12-9;10-8-3-4-9-7(6-8)2-1-5-11-9;1-6-9-10-7(2,3)8(4,5)11-9;9-8(10)3-6(4-12)14(5-8)7(15)1-2-11-13/h1-8,11-15,22H,9-10,16,18H2;1-13H,(H,24,25);2-8H,1H2;1-5H,(H,13,14);1-6H;6H,1H2,2-5H3;6H,1-3,5,13H2/q;;;;;;-1/b2*4-3+;;;;;/t22-;;;;;;6-/m0.....0/s1
• InChIKey: AQHZKWLFDOUCHE-PFAFUIJGSA-N
• XLogP: 17.80
• TPSA: 314.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1922.31
LogP ≤ 5	17.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-[(E)-2-quinolin-6-ylethenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-ethenylquinoline;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[(E)-2-quinolin-6-ylethenyl]quinoline-4-carboxylic acid?

The IUPAC name of (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-[(E)-2-quinolin-6-ylethenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-ethenylquinoline;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[(E)-2-quinolin-6-ylethenyl]quinoline-4-carboxylic acid (CID 159029355) is (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-[(E)-2-quinolin-6-ylethenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-ethenylquinoline;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[(E)-2-quinolin-6-ylethenyl]quinoline-4-carboxylic acid.

What is the SMILES notation for (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-[(E)-2-quinolin-6-ylethenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-ethenylquinoline;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[(E)-2-quinolin-6-ylethenyl]quinoline-4-carboxylic acid?

The canonical SMILES for (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-[(E)-2-quinolin-6-ylethenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-ethenylquinoline;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[(E)-2-quinolin-6-ylethenyl]quinoline-4-carboxylic acid is Brc1ccc2ncccc2c1.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ccc2ncccc2c1.N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(/C=C/c3ccc4ncccc4c3)cc12.N#C[C@@H]1CC(F)(F)CN1C(=O)CC[I-]N.O=C(O)c1ccnc2ccc(/C=C/c3ccc4ncccc4c3)cc12.O=C(O)c1ccnc2ccc(Br)cc12.

What is the InChIKey of (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-[(E)-2-quinolin-6-ylethenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-ethenylquinoline;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[(E)-2-quinolin-6-ylethenyl]quinoline-4-carboxylic acid?

The InChIKey is AQHZKWLFDOUCHE-PFAFUIJGSA-N. The full InChI is InChI=1S/C29H22F2N4O2.C21H14N2O2.C11H9N.C10H6BrNO2.C9H6BrN.C8H15BO2.C8H11F2IN3O/c30-29(31)16-22(17-32)35(18-29)28(37)10-9-27(36)23-11-13-34-26-8-6-20(15-24(23)26)4-3-19-5-7-25-21(14-19)2-1-12-33-25;24-21(25)17-9-11-23-20-8-6-15(13-18(17)20)4-3-14-5-7-19-16(12-14)2-1-10-22-19;1-2-9-5-6-11-10(8-9)4-3-7-12-11;11-6-1-2-9-8(5-6)7(10(13)14)3-4-12-9;10-8-3-4-9-7(6-8)2-1-5-11-9;1-6-9-10-7(2,3)8(4,5)11-9;9-8(10)3-6(4-12)14(5-8)7(15)1-2-11-13/h1-8,11-15,22H,9-10,16,18H2;1-13H,(H,24,25);2-8H,1H2;1-5H,(H,13,14);1-6H;6H,1H2,2-5H3;6H,1-3,5,13H2/q;;;;;;-1/b2*4-3+;;;;;/t22-;;;;;;6-/m0.....0/s1.

What are the key properties of (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-[(E)-2-quinolin-6-ylethenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-ethenylquinoline;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[(E)-2-quinolin-6-ylethenyl]quinoline-4-carboxylic acid?

(2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-[(E)-2-quinolin-6-ylethenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-ethenylquinoline;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[(E)-2-quinolin-6-ylethenyl]quinoline-4-carboxylic acid has a molecular weight of 1922.31 g/mol, XLogP of 17.80, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-[(E)-2-quinolin-6-ylethenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-ethenylquinoline;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[(E)-2-quinolin-6-ylethenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 159029355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).