5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;[3-fluoro-4-[4-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)-2-oxobutyl]phenyl]boronic acid;7-fluoro-5-[4-[2-fluoro-4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;trifluoroborane;fluoride

C86H73B2F12IN12O11-2 — CID 163625336

About 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;[3-fluoro-4-[4-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)-2-oxobutyl]phenyl]boronic acid;7-fluoro-5-[4-[2-fluoro-4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;trifluoroborane;fluoride

5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;[3-fluoro-4-[4-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)-2-oxobutyl]phenyl]boronic acid;7-fluoro-5-[4-[2-fluoro-4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;trifluoroborane;fluoride (PubChem CID 163625336) has the molecular formula C86H73B2F12IN12O11-2 and a molecular weight of 1827.11 g/mol. Its IUPAC name is 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;[3-fluoro-4-[4-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)-2-oxobutyl]phenyl]boronic acid;7-fluoro-5-[4-[2-fluoro-4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;trifluoroborane;fluoride.

Molecular Properties

• Compound Name: 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;[3-fluoro-4-[4-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)-2-oxobutyl]phenyl]boronic acid;7-fluoro-5-[4-[2-fluoro-4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;trifluoroborane;fluoride
• PubChem CID: 163625336
• Molecular Formula: C86H73B2F12IN12O11-2
• Molecular Weight: 1827.11 g/mol
• Exact Mass: 1826.46
• IUPAC Name: 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;[3-fluoro-4-[4-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)-2-oxobutyl]phenyl]boronic acid;7-fluoro-5-[4-[2-fluoro-4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;trifluoroborane;fluoride
• SMILES: Cc1cc(C)c([I-]c2ccc(CC(=O)CCn3c(=O)c4cnn(C)c4c4ccc(F)cc43)c(F)c2)c(C)c1.Cn1ncc2c(=O)n(CCC(=O)Cc3ccc(B(O)O)cc3F)c3cc(F)ccc3c21.Cn1ncc2c(=O)n(CCC(=O)Cc3ccc(F)cc3F)c3cc(F)ccc3c21.Cn1ncc2c(=O)n(CCC(=O)O)c3cc(F)ccc3c21.FB(F)F.[F-]
• InChI: InChI=1S/C30H27F2IN3O2.C21H18BF2N3O4.C21H16F3N3O2.C14H12FN3O3.BF3.FH/c1-17-11-18(2)28(19(3)12-17)33-22-7-5-20(26(32)15-22)13-23(37)9-10-36-27-14-21(31)6-8-24(27)29-25(30(36)38)16-34-35(29)4;1-26-20-16-5-4-14(23)10-19(16)27(21(29)17(20)11-25-26)7-6-15(28)8-12-2-3-13(22(30)31)9-18(12)24;1-26-20-16-5-4-14(23)10-19(16)27(21(29)17(20)11-25-26)7-6-15(28)8-12-2-3-13(22)9-18(12)24;1-17-13-9-3-2-8(15)6-11(9)18(5-4-12(19)20)14(21)10(13)7-16-17;2-1(3)4;/h5-8,11-12,14-16H,9-10,13H2,1-4H3;2-5,9-11,30-31H,6-8H2,1H3;2-5,9-11H,6-8H2,1H3;2-3,6-7H,4-5H2,1H3,(H,19,20);;1H/q-1;;;;;/p-1
• InChIKey: VLNNYWIREXBYGW-UHFFFAOYSA-M
• XLogP: 6.36
• TPSA: 288.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1827.11
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;[3-fluoro-4-[4-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)-2-oxobutyl]phenyl]boronic acid;7-fluoro-5-[4-[2-fluoro-4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;trifluoroborane;fluoride?

The IUPAC name of 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;[3-fluoro-4-[4-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)-2-oxobutyl]phenyl]boronic acid;7-fluoro-5-[4-[2-fluoro-4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;trifluoroborane;fluoride (CID 163625336) is 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;[3-fluoro-4-[4-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)-2-oxobutyl]phenyl]boronic acid;7-fluoro-5-[4-[2-fluoro-4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;trifluoroborane;fluoride.

What is the SMILES notation for 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;[3-fluoro-4-[4-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)-2-oxobutyl]phenyl]boronic acid;7-fluoro-5-[4-[2-fluoro-4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;trifluoroborane;fluoride?

The canonical SMILES for 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;[3-fluoro-4-[4-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)-2-oxobutyl]phenyl]boronic acid;7-fluoro-5-[4-[2-fluoro-4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;trifluoroborane;fluoride is Cc1cc(C)c([I-]c2ccc(CC(=O)CCn3c(=O)c4cnn(C)c4c4ccc(F)cc43)c(F)c2)c(C)c1.Cn1ncc2c(=O)n(CCC(=O)Cc3ccc(B(O)O)cc3F)c3cc(F)ccc3c21.Cn1ncc2c(=O)n(CCC(=O)Cc3ccc(F)cc3F)c3cc(F)ccc3c21.Cn1ncc2c(=O)n(CCC(=O)O)c3cc(F)ccc3c21.FB(F)F.[F-].

What is the InChIKey of 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;[3-fluoro-4-[4-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)-2-oxobutyl]phenyl]boronic acid;7-fluoro-5-[4-[2-fluoro-4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;trifluoroborane;fluoride?

The InChIKey is VLNNYWIREXBYGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H27F2IN3O2.C21H18BF2N3O4.C21H16F3N3O2.C14H12FN3O3.BF3.FH/c1-17-11-18(2)28(19(3)12-17)33-22-7-5-20(26(32)15-22)13-23(37)9-10-36-27-14-21(31)6-8-24(27)29-25(30(36)38)16-34-35(29)4;1-26-20-16-5-4-14(23)10-19(16)27(21(29)17(20)11-25-26)7-6-15(28)8-12-2-3-13(22(30)31)9-18(12)24;1-26-20-16-5-4-14(23)10-19(16)27(21(29)17(20)11-25-26)7-6-15(28)8-12-2-3-13(22)9-18(12)24;1-17-13-9-3-2-8(15)6-11(9)18(5-4-12(19)20)14(21)10(13)7-16-17;2-1(3)4;/h5-8,11-12,14-16H,9-10,13H2,1-4H3;2-5,9-11,30-31H,6-8H2,1H3;2-5,9-11H,6-8H2,1H3;2-3,6-7H,4-5H2,1H3,(H,19,20);;1H/q-1;;;;;/p-1.

What are the key properties of 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;[3-fluoro-4-[4-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)-2-oxobutyl]phenyl]boronic acid;7-fluoro-5-[4-[2-fluoro-4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;trifluoroborane;fluoride?

5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;[3-fluoro-4-[4-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)-2-oxobutyl]phenyl]boronic acid;7-fluoro-5-[4-[2-fluoro-4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;trifluoroborane;fluoride has a molecular weight of 1827.11 g/mol, XLogP of 6.36, 21 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;[3-fluoro-4-[4-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)-2-oxobutyl]phenyl]boronic acid;7-fluoro-5-[4-[2-fluoro-4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;trifluoroborane;fluoride is sourced from PubChem (CID 163625336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).