(2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;1-(4-bromo-2-fluorophenyl)propan-1-one;6-bromoquinoline-4-carboxylic acid;4-[4-[4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-2-fluoro-N-methylbenzamide;6-[3-fluoro-4-(methylcarbamoyl)phenyl]quinoline-4-carboxylic acid;1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C98H103B3Br2F8IN10O17- — CID 159920480

About (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;1-(4-bromo-2-fluorophenyl)propan-1-one;6-bromoquinoline-4-carboxylic acid;4-[4-[4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-2-fluoro-N-methylbenzamide;6-[3-fluoro-4-(methylcarbamoyl)phenyl]quinoline-4-carboxylic acid;1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

(2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;1-(4-bromo-2-fluorophenyl)propan-1-one;6-bromoquinoline-4-carboxylic acid;4-[4-[4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-2-fluoro-N-methylbenzamide;6-[3-fluoro-4-(methylcarbamoyl)phenyl]quinoline-4-carboxylic acid;1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159920480) has the molecular formula C98H103B3Br2F8IN10O17- and a molecular weight of 2164.09 g/mol. Its IUPAC name is (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;1-(4-bromo-2-fluorophenyl)propan-1-one;6-bromoquinoline-4-carboxylic acid;4-[4-[4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-2-fluoro-N-methylbenzamide;6-[3-fluoro-4-(methylcarbamoyl)phenyl]quinoline-4-carboxylic acid;1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;1-(4-bromo-2-fluorophenyl)propan-1-one;6-bromoquinoline-4-carboxylic acid;4-[4-[4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-2-fluoro-N-methylbenzamide;6-[3-fluoro-4-(methylcarbamoyl)phenyl]quinoline-4-carboxylic acid;1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159920480
• Molecular Formula: C98H103B3Br2F8IN10O17-
• Molecular Weight: 2164.09 g/mol
• Exact Mass: 2161.51
• IUPAC Name: (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;1-(4-bromo-2-fluorophenyl)propan-1-one;6-bromoquinoline-4-carboxylic acid;4-[4-[4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-2-fluoro-N-methylbenzamide;6-[3-fluoro-4-(methylcarbamoyl)phenyl]quinoline-4-carboxylic acid;1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.CCC(=O)c1ccc(Br)cc1F.CNC(=O)c1ccc(-c2ccc3nccc(C(=O)CCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)cc1F.CNC(=O)c1ccc(-c2ccc3nccc(C(=O)O)c3c2)cc1F.N#C[C@@H]1CC(F)(F)CN1C(=O)CC[I-]N.O=C(O)c1ccnc2ccc(Br)cc12
• InChI: InChI=1S/C26H21F3N4O3.C18H13FN2O3.C15H20BFO3.C12H24B2O4.C10H6BrNO2.C9H8BrFO.C8H11F2IN3O/c1-31-25(36)19-4-2-16(11-21(19)27)15-3-5-22-20(10-15)18(8-9-32-22)23(34)6-7-24(35)33-14-26(28,29)12-17(33)13-30;1-20-17(22)13-4-2-11(9-15(13)19)10-3-5-16-14(8-10)12(18(23)24)6-7-21-16;1-6-13(18)11-8-7-10(9-12(11)17)16-19-14(2,3)15(4,5)20-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-6-1-2-9-8(5-6)7(10(13)14)3-4-12-9;1-2-9(12)7-4-3-6(10)5-8(7)11;9-8(10)3-6(4-12)14(5-8)7(15)1-2-11-13/h2-5,8-11,17H,6-7,12,14H2,1H3,(H,31,36);2-9H,1H3,(H,20,22)(H,23,24);7-9H,6H2,1-5H3;1-8H3;1-5H,(H,13,14);3-5H,2H2,1H3;6H,1-3,5,13H2/q;;;;;;-1/t17-;;;;;;6-/m0.....0/s1
• InChIKey: WGVXOBZYQNRPJZ-CNRDVTJSSA-N
• XLogP: 15.16
• TPSA: 392.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2164.09
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;1-(4-bromo-2-fluorophenyl)propan-1-one;6-bromoquinoline-4-carboxylic acid;4-[4-[4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-2-fluoro-N-methylbenzamide;6-[3-fluoro-4-(methylcarbamoyl)phenyl]quinoline-4-carboxylic acid;1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;1-(4-bromo-2-fluorophenyl)propan-1-one;6-bromoquinoline-4-carboxylic acid;4-[4-[4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-2-fluoro-N-methylbenzamide;6-[3-fluoro-4-(methylcarbamoyl)phenyl]quinoline-4-carboxylic acid;1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159920480) is (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;1-(4-bromo-2-fluorophenyl)propan-1-one;6-bromoquinoline-4-carboxylic acid;4-[4-[4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-2-fluoro-N-methylbenzamide;6-[3-fluoro-4-(methylcarbamoyl)phenyl]quinoline-4-carboxylic acid;1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;1-(4-bromo-2-fluorophenyl)propan-1-one;6-bromoquinoline-4-carboxylic acid;4-[4-[4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-2-fluoro-N-methylbenzamide;6-[3-fluoro-4-(methylcarbamoyl)phenyl]quinoline-4-carboxylic acid;1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;1-(4-bromo-2-fluorophenyl)propan-1-one;6-bromoquinoline-4-carboxylic acid;4-[4-[4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-2-fluoro-N-methylbenzamide;6-[3-fluoro-4-(methylcarbamoyl)phenyl]quinoline-4-carboxylic acid;1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.CCC(=O)c1ccc(Br)cc1F.CNC(=O)c1ccc(-c2ccc3nccc(C(=O)CCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)cc1F.CNC(=O)c1ccc(-c2ccc3nccc(C(=O)O)c3c2)cc1F.N#C[C@@H]1CC(F)(F)CN1C(=O)CC[I-]N.O=C(O)c1ccnc2ccc(Br)cc12.

What is the InChIKey of (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;1-(4-bromo-2-fluorophenyl)propan-1-one;6-bromoquinoline-4-carboxylic acid;4-[4-[4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-2-fluoro-N-methylbenzamide;6-[3-fluoro-4-(methylcarbamoyl)phenyl]quinoline-4-carboxylic acid;1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is WGVXOBZYQNRPJZ-CNRDVTJSSA-N. The full InChI is InChI=1S/C26H21F3N4O3.C18H13FN2O3.C15H20BFO3.C12H24B2O4.C10H6BrNO2.C9H8BrFO.C8H11F2IN3O/c1-31-25(36)19-4-2-16(11-21(19)27)15-3-5-22-20(10-15)18(8-9-32-22)23(34)6-7-24(35)33-14-26(28,29)12-17(33)13-30;1-20-17(22)13-4-2-11(9-15(13)19)10-3-5-16-14(8-10)12(18(23)24)6-7-21-16;1-6-13(18)11-8-7-10(9-12(11)17)16-19-14(2,3)15(4,5)20-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-6-1-2-9-8(5-6)7(10(13)14)3-4-12-9;1-2-9(12)7-4-3-6(10)5-8(7)11;9-8(10)3-6(4-12)14(5-8)7(15)1-2-11-13/h2-5,8-11,17H,6-7,12,14H2,1H3,(H,31,36);2-9H,1H3,(H,20,22)(H,23,24);7-9H,6H2,1-5H3;1-8H3;1-5H,(H,13,14);3-5H,2H2,1H3;6H,1-3,5,13H2/q;;;;;;-1/t17-;;;;;;6-/m0.....0/s1.

What are the key properties of (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;1-(4-bromo-2-fluorophenyl)propan-1-one;6-bromoquinoline-4-carboxylic acid;4-[4-[4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-2-fluoro-N-methylbenzamide;6-[3-fluoro-4-(methylcarbamoyl)phenyl]quinoline-4-carboxylic acid;1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

(2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;1-(4-bromo-2-fluorophenyl)propan-1-one;6-bromoquinoline-4-carboxylic acid;4-[4-[4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-2-fluoro-N-methylbenzamide;6-[3-fluoro-4-(methylcarbamoyl)phenyl]quinoline-4-carboxylic acid;1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2164.09 g/mol, XLogP of 15.16, 19 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;1-(4-bromo-2-fluorophenyl)propan-1-one;6-bromoquinoline-4-carboxylic acid;4-[4-[4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-2-fluoro-N-methylbenzamide;6-[3-fluoro-4-(methylcarbamoyl)phenyl]quinoline-4-carboxylic acid;1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159920480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).