(2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromo-2,3-dihydroinden-1-one;7-bromo-3,4-dihydro-2H-isoquinolin-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;methanesulfonic acid;6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinoline-4-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C110H116B3Br3F4IN12O21S- — CID 159723577

About (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromo-2,3-dihydroinden-1-one;7-bromo-3,4-dihydro-2H-isoquinolin-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;methanesulfonic acid;6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinoline-4-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-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;6-bromo-2,3-dihydroinden-1-one;7-bromo-3,4-dihydro-2H-isoquinolin-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;methanesulfonic acid;6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinoline-4-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-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 159723577) has the molecular formula C110H116B3Br3F4IN12O21S- and a molecular weight of 2449.31 g/mol. Its IUPAC name is (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromo-2,3-dihydroinden-1-one;7-bromo-3,4-dihydro-2H-isoquinolin-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;methanesulfonic acid;6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinoline-4-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-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;6-bromo-2,3-dihydroinden-1-one;7-bromo-3,4-dihydro-2H-isoquinolin-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;methanesulfonic acid;6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinoline-4-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-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: 159723577
• Molecular Formula: C110H116B3Br3F4IN12O21S-
• Molecular Weight: 2449.31 g/mol
• Exact Mass: 2445.49
• IUPAC Name: (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromo-2,3-dihydroinden-1-one;7-bromo-3,4-dihydro-2H-isoquinolin-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;methanesulfonic acid;6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinoline-4-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-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.CC1(C)OB(c2ccc3c(c2)C(=O)NCC3)OC1(C)C.CS(=O)(=O)O.N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc4c(c3)C(=O)NCC4)cc12.N#C[C@@H]1CC(F)(F)CN1C(=O)CC[I-]N.O=C(O)c1ccnc2ccc(Br)cc12.O=C1CCc2ccc(Br)cc21.O=C1NCCc2ccc(-c3ccc4nccc(C(=O)O)c4c3)cc21.O=C1NCCc2ccc(Br)cc21
• InChI: InChI=1S/C27H22F2N4O3.C19H14N2O3.C15H20BNO3.C12H24B2O4.C10H6BrNO2.C9H8BrNO.C9H7BrO.C8H11F2IN3O.CH4O3S/c28-27(29)13-19(14-30)33(15-27)25(35)6-5-24(34)20-8-10-31-23-4-3-18(12-22(20)23)17-2-1-16-7-9-32-26(36)21(16)11-17;22-18-15-9-12(2-1-11(15)5-7-21-18)13-3-4-17-16(10-13)14(19(23)24)6-8-20-17;1-14(2)15(3,4)20-16(19-14)11-6-5-10-7-8-17-13(18)12(10)9-11;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;10-7-2-1-6-3-4-11-9(12)8(6)5-7;10-7-3-1-6-2-4-9(11)8(6)5-7;9-8(10)3-6(4-12)14(5-8)7(15)1-2-11-13;1-5(2,3)4/h1-4,8,10-12,19H,5-7,9,13,15H2,(H,32,36);1-4,6,8-10H,5,7H2,(H,21,22)(H,23,24);5-6,9H,7-8H2,1-4H3,(H,17,18);1-8H3;1-5H,(H,13,14);1-2,5H,3-4H2,(H,11,12);1,3,5H,2,4H2;6H,1-3,5,13H2;1H3,(H,2,3,4)/q;;;;;;;-1;/t19-;;;;;;;6-;/m0......0./s1
• InChIKey: RIXYEAKZPMYCJK-OTYPKTHPSA-N
• XLogP: 13.93
• TPSA: 487.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2449.31
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromo-2,3-dihydroinden-1-one;7-bromo-3,4-dihydro-2H-isoquinolin-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;methanesulfonic acid;6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinoline-4-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-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;6-bromo-2,3-dihydroinden-1-one;7-bromo-3,4-dihydro-2H-isoquinolin-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;methanesulfonic acid;6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinoline-4-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159723577) is (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromo-2,3-dihydroinden-1-one;7-bromo-3,4-dihydro-2H-isoquinolin-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;methanesulfonic acid;6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinoline-4-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-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;6-bromo-2,3-dihydroinden-1-one;7-bromo-3,4-dihydro-2H-isoquinolin-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;methanesulfonic acid;6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinoline-4-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-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;6-bromo-2,3-dihydroinden-1-one;7-bromo-3,4-dihydro-2H-isoquinolin-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;methanesulfonic acid;6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinoline-4-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-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.CC1(C)OB(c2ccc3c(c2)C(=O)NCC3)OC1(C)C.CS(=O)(=O)O.N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc4c(c3)C(=O)NCC4)cc12.N#C[C@@H]1CC(F)(F)CN1C(=O)CC[I-]N.O=C(O)c1ccnc2ccc(Br)cc12.O=C1CCc2ccc(Br)cc21.O=C1NCCc2ccc(-c3ccc4nccc(C(=O)O)c4c3)cc21.O=C1NCCc2ccc(Br)cc21.

What is the InChIKey of (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromo-2,3-dihydroinden-1-one;7-bromo-3,4-dihydro-2H-isoquinolin-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;methanesulfonic acid;6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinoline-4-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-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 RIXYEAKZPMYCJK-OTYPKTHPSA-N. The full InChI is InChI=1S/C27H22F2N4O3.C19H14N2O3.C15H20BNO3.C12H24B2O4.C10H6BrNO2.C9H8BrNO.C9H7BrO.C8H11F2IN3O.CH4O3S/c28-27(29)13-19(14-30)33(15-27)25(35)6-5-24(34)20-8-10-31-23-4-3-18(12-22(20)23)17-2-1-16-7-9-32-26(36)21(16)11-17;22-18-15-9-12(2-1-11(15)5-7-21-18)13-3-4-17-16(10-13)14(19(23)24)6-8-20-17;1-14(2)15(3,4)20-16(19-14)11-6-5-10-7-8-17-13(18)12(10)9-11;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;10-7-2-1-6-3-4-11-9(12)8(6)5-7;10-7-3-1-6-2-4-9(11)8(6)5-7;9-8(10)3-6(4-12)14(5-8)7(15)1-2-11-13;1-5(2,3)4/h1-4,8,10-12,19H,5-7,9,13,15H2,(H,32,36);1-4,6,8-10H,5,7H2,(H,21,22)(H,23,24);5-6,9H,7-8H2,1-4H3,(H,17,18);1-8H3;1-5H,(H,13,14);1-2,5H,3-4H2,(H,11,12);1,3,5H,2,4H2;6H,1-3,5,13H2;1H3,(H,2,3,4)/q;;;;;;;-1;/t19-;;;;;;;6-;/m0......0./s1.

What are the key properties of (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromo-2,3-dihydroinden-1-one;7-bromo-3,4-dihydro-2H-isoquinolin-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;methanesulfonic acid;6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinoline-4-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-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;6-bromo-2,3-dihydroinden-1-one;7-bromo-3,4-dihydro-2H-isoquinolin-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;methanesulfonic acid;6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinoline-4-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-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 2449.31 g/mol, XLogP of 13.93, 13 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromo-2,3-dihydroinden-1-one;7-bromo-3,4-dihydro-2H-isoquinolin-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;methanesulfonic acid;6-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)quinoline-4-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-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 159723577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).