[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate;3-fluoro-4-(7-methoxy-3-methyl-8-oxo-2H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide

C90H69BF9N15O13S3 — CID 158724859

About [1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate;3-fluoro-4-(7-methoxy-3-methyl-8-oxo-2H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide

[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate;3-fluoro-4-(7-methoxy-3-methyl-8-oxo-2H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide (PubChem CID 158724859) has the molecular formula C90H69BF9N15O13S3 and a molecular weight of 1846.63 g/mol. Its IUPAC name is [1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate;3-fluoro-4-(7-methoxy-3-methyl-8-oxo-2H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: [1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate;3-fluoro-4-(7-methoxy-3-methyl-8-oxo-2H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide
• PubChem CID: 158724859
• Molecular Formula: C90H69BF9N15O13S3
• Molecular Weight: 1846.63 g/mol
• Exact Mass: 1845.43
• IUPAC Name: [1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate;3-fluoro-4-(7-methoxy-3-methyl-8-oxo-2H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide
• SMILES: CC1(C)OB(c2cnc3ccccc3c2)OC1(C)C.COc1cc2ncc3c(c(-c4ccc(C#N)cc4F)[nH]n3C)c2cc1=O.COc1cc2ncc3c(c(-c4ccc(C#N)cc4F)nn3C)c2cc1-c1cnc2ccccc2c1.COc1cc2ncc3c(c(-c4ccc(C#N)cc4F)nn3C)c2cc1OS(=O)(=O)C(F)(F)F.CS(=O)(=O)N(c1ccccc1)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C28H18FN5O.C20H12F4N4O4S.C19H13FN4O2.C15H18BNO2.C8H8F3NO4S2/c1-34-25-15-32-24-12-26(35-2)20(18-10-17-5-3-4-6-23(17)31-14-18)11-21(24)27(25)28(33-34)19-8-7-16(13-30)9-22(19)29;1-28-15-9-26-14-7-16(31-2)17(32-33(29,30)20(22,23)24)6-12(14)18(15)19(27-28)11-4-3-10(8-25)5-13(11)21;1-24-15-9-22-14-7-17(26-2)16(25)6-12(14)18(15)19(23-24)11-4-3-10(8-21)5-13(11)20;1-14(2)15(3,4)19-16(18-14)12-9-11-7-5-6-8-13(11)17-10-12;1-17(13,14)12(7-5-3-2-4-6-7)18(15,16)8(9,10)11/h3-12,14-15H,1-2H3;3-7,9H,1-2H3;3-7,9,23H,1-2H3;5-10H,1-4H3;2-6H,1H3
• InChIKey: ZYYZOVGGHWGZFQ-UHFFFAOYSA-N
• XLogP: 17.00
• TPSA: 370.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 13
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1846.63
LogP ≤ 5	17.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate;3-fluoro-4-(7-methoxy-3-methyl-8-oxo-2H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide?

The IUPAC name of [1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate;3-fluoro-4-(7-methoxy-3-methyl-8-oxo-2H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide (CID 158724859) is [1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate;3-fluoro-4-(7-methoxy-3-methyl-8-oxo-2H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide.

What is the SMILES notation for [1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate;3-fluoro-4-(7-methoxy-3-methyl-8-oxo-2H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide?

The canonical SMILES for [1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate;3-fluoro-4-(7-methoxy-3-methyl-8-oxo-2H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide is CC1(C)OB(c2cnc3ccccc3c2)OC1(C)C.COc1cc2ncc3c(c(-c4ccc(C#N)cc4F)[nH]n3C)c2cc1=O.COc1cc2ncc3c(c(-c4ccc(C#N)cc4F)nn3C)c2cc1-c1cnc2ccccc2c1.COc1cc2ncc3c(c(-c4ccc(C#N)cc4F)nn3C)c2cc1OS(=O)(=O)C(F)(F)F.CS(=O)(=O)N(c1ccccc1)S(=O)(=O)C(F)(F)F.

What is the InChIKey of [1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate;3-fluoro-4-(7-methoxy-3-methyl-8-oxo-2H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide?

The InChIKey is ZYYZOVGGHWGZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18FN5O.C20H12F4N4O4S.C19H13FN4O2.C15H18BNO2.C8H8F3NO4S2/c1-34-25-15-32-24-12-26(35-2)20(18-10-17-5-3-4-6-23(17)31-14-18)11-21(24)27(25)28(33-34)19-8-7-16(13-30)9-22(19)29;1-28-15-9-26-14-7-16(31-2)17(32-33(29,30)20(22,23)24)6-12(14)18(15)19(27-28)11-4-3-10(8-25)5-13(11)21;1-24-15-9-22-14-7-17(26-2)16(25)6-12(14)18(15)19(23-24)11-4-3-10(8-21)5-13(11)20;1-14(2)15(3,4)19-16(18-14)12-9-11-7-5-6-8-13(11)17-10-12;1-17(13,14)12(7-5-3-2-4-6-7)18(15,16)8(9,10)11/h3-12,14-15H,1-2H3;3-7,9H,1-2H3;3-7,9,23H,1-2H3;5-10H,1-4H3;2-6H,1H3.

What are the key properties of [1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate;3-fluoro-4-(7-methoxy-3-methyl-8-oxo-2H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide?

[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate;3-fluoro-4-(7-methoxy-3-methyl-8-oxo-2H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide has a molecular weight of 1846.63 g/mol, XLogP of 17.00, 13 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate;3-fluoro-4-(7-methoxy-3-methyl-8-oxo-2H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-fluoro-4-(7-methoxy-3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide is sourced from PubChem (CID 158724859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).