(2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromo-1-methyl-3,4-dihydroquinolin-2-one;(2S)-4,4-difluoro-1-[4-[6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinoline-4-carboxylic acid;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C104H116B3Br2F4IN11O16- — CID 158112658

About (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromo-1-methyl-3,4-dihydroquinolin-2-one;(2S)-4,4-difluoro-1-[4-[6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinoline-4-carboxylic acid;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-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-3,4-dihydro-1H-naphthalen-2-one;6-bromo-1-methyl-3,4-dihydroquinolin-2-one;(2S)-4,4-difluoro-1-[4-[6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinoline-4-carboxylic acid;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158112658) has the molecular formula C104H116B3Br2F4IN11O16- and a molecular weight of 2171.27 g/mol. Its IUPAC name is (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromo-1-methyl-3,4-dihydroquinolin-2-one;(2S)-4,4-difluoro-1-[4-[6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinoline-4-carboxylic acid;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-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-3,4-dihydro-1H-naphthalen-2-one;6-bromo-1-methyl-3,4-dihydroquinolin-2-one;(2S)-4,4-difluoro-1-[4-[6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinoline-4-carboxylic acid;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158112658
• Molecular Formula: C104H116B3Br2F4IN11O16-
• Molecular Weight: 2171.27 g/mol
• Exact Mass: 2168.62
• IUPAC Name: (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromo-1-methyl-3,4-dihydroquinolin-2-one;(2S)-4,4-difluoro-1-[4-[6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinoline-4-carboxylic acid;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-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.CN1C(=O)CCc2cc(-c3ccc4nccc(C(=O)CCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)ccc21.CN1C(=O)CCc2cc(-c3ccc4nccc(C(=O)O)c4c3)ccc21.CN1C(=O)CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CN1C(=O)CCc2cc(Br)ccc21.N#C[C@@H]1CC(F)(F)CN1C(=O)CC[I-]N.O=C1CCc2cc(Br)ccc2C1
• InChI: InChI=1S/C28H24F2N4O3.C20H16N2O3.C16H22BNO3.C12H24B2O4.C10H10BrNO.C10H9BrO.C8H11F2IN3O/c1-33-24-6-3-17(12-19(24)4-8-26(33)36)18-2-5-23-22(13-18)21(10-11-32-23)25(35)7-9-27(37)34-16-28(29,30)14-20(34)15-31;1-22-18-6-3-12(10-14(18)4-7-19(22)23)13-2-5-17-16(11-13)15(20(24)25)8-9-21-17;1-15(2)16(3,4)21-17(20-15)12-7-8-13-11(10-12)6-9-14(19)18(13)5;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12-9-4-3-8(11)6-7(9)2-5-10(12)13;11-9-3-1-8-6-10(12)4-2-7(8)5-9;9-8(10)3-6(4-12)14(5-8)7(15)1-2-11-13/h2-3,5-6,10-13,20H,4,7-9,14,16H2,1H3;2-3,5-6,8-11H,4,7H2,1H3,(H,24,25);7-8,10H,6,9H2,1-5H3;1-8H3;3-4,6H,2,5H2,1H3;1,3,5H,2,4,6H2;6H,1-3,5,13H2/q;;;;;;-1/t20-;;;;;;6-/m0.....0/s1
• InChIKey: WRRQVLIIVDGJHP-ZBNOHXFLSA-N
• XLogP: 14.15
• TPSA: 348.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2171.27
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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;6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromo-1-methyl-3,4-dihydroquinolin-2-one;(2S)-4,4-difluoro-1-[4-[6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinoline-4-carboxylic acid;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-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-3,4-dihydro-1H-naphthalen-2-one;6-bromo-1-methyl-3,4-dihydroquinolin-2-one;(2S)-4,4-difluoro-1-[4-[6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinoline-4-carboxylic acid;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158112658) is (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromo-1-methyl-3,4-dihydroquinolin-2-one;(2S)-4,4-difluoro-1-[4-[6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinoline-4-carboxylic acid;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-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-3,4-dihydro-1H-naphthalen-2-one;6-bromo-1-methyl-3,4-dihydroquinolin-2-one;(2S)-4,4-difluoro-1-[4-[6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinoline-4-carboxylic acid;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-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-3,4-dihydro-1H-naphthalen-2-one;6-bromo-1-methyl-3,4-dihydroquinolin-2-one;(2S)-4,4-difluoro-1-[4-[6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinoline-4-carboxylic acid;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-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.CN1C(=O)CCc2cc(-c3ccc4nccc(C(=O)CCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)ccc21.CN1C(=O)CCc2cc(-c3ccc4nccc(C(=O)O)c4c3)ccc21.CN1C(=O)CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CN1C(=O)CCc2cc(Br)ccc21.N#C[C@@H]1CC(F)(F)CN1C(=O)CC[I-]N.O=C1CCc2cc(Br)ccc2C1.

What is the InChIKey of (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromo-1-methyl-3,4-dihydroquinolin-2-one;(2S)-4,4-difluoro-1-[4-[6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinoline-4-carboxylic acid;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-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 WRRQVLIIVDGJHP-ZBNOHXFLSA-N. The full InChI is InChI=1S/C28H24F2N4O3.C20H16N2O3.C16H22BNO3.C12H24B2O4.C10H10BrNO.C10H9BrO.C8H11F2IN3O/c1-33-24-6-3-17(12-19(24)4-8-26(33)36)18-2-5-23-22(13-18)21(10-11-32-23)25(35)7-9-27(37)34-16-28(29,30)14-20(34)15-31;1-22-18-6-3-12(10-14(18)4-7-19(22)23)13-2-5-17-16(11-13)15(20(24)25)8-9-21-17;1-15(2)16(3,4)21-17(20-15)12-7-8-13-11(10-12)6-9-14(19)18(13)5;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12-9-4-3-8(11)6-7(9)2-5-10(12)13;11-9-3-1-8-6-10(12)4-2-7(8)5-9;9-8(10)3-6(4-12)14(5-8)7(15)1-2-11-13/h2-3,5-6,10-13,20H,4,7-9,14,16H2,1H3;2-3,5-6,8-11H,4,7H2,1H3,(H,24,25);7-8,10H,6,9H2,1-5H3;1-8H3;3-4,6H,2,5H2,1H3;1,3,5H,2,4,6H2;6H,1-3,5,13H2/q;;;;;;-1/t20-;;;;;;6-/m0.....0/s1.

What are the key properties of (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromo-1-methyl-3,4-dihydroquinolin-2-one;(2S)-4,4-difluoro-1-[4-[6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinoline-4-carboxylic acid;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-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-3,4-dihydro-1H-naphthalen-2-one;6-bromo-1-methyl-3,4-dihydroquinolin-2-one;(2S)-4,4-difluoro-1-[4-[6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinoline-4-carboxylic acid;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-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 2171.27 g/mol, XLogP of 14.15, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromo-1-methyl-3,4-dihydroquinolin-2-one;(2S)-4,4-difluoro-1-[4-[6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)quinoline-4-carboxylic acid;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-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 158112658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).