12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate

C82H69Br2F9N10O17 — CID 158042506

About 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate

12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate (PubChem CID 158042506) has the molecular formula C82H69Br2F9N10O17 and a molecular weight of 1797.30 g/mol. Its IUPAC name is 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
• PubChem CID: 158042506
• Molecular Formula: C82H69Br2F9N10O17
• Molecular Weight: 1797.30 g/mol
• Exact Mass: 1794.31
• IUPAC Name: 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
• SMILES: CCOC(=O)CC(=O)N(CC(F)(F)CN1C(=O)c2ccccc2C1=O)c1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Br.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(CC(F)(F)CN2C(=O)c3ccccc3C2=O)c1=O.O=C(NCCO)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(F)(F)CN3
• InChI: InChI=1S/C32H29BrF3N3O7.C29H21BrF3N3O6.C21H19F3N4O4/c1-4-45-25(41)14-24(40)38(16-32(35,36)17-39-29(42)22-7-5-6-8-23(22)30(39)43)28-26(33)20(13-19-9-11-21(34)12-10-19)15-37-27(28)31(44)46-18(2)3;1-2-42-28(41)20-24(37)22-23(21(30)16(12-34-22)11-15-7-9-17(31)10-8-15)35(27(20)40)13-29(32,33)14-36-25(38)18-5-3-4-6-19(18)26(36)39;22-13-3-1-11(2-4-13)7-12-8-26-16-17-15(12)27-9-21(23,24)10-28(17)20(32)14(18(16)30)19(31)25-5-6-29/h5-12,15,18H,4,13-14,16-17H2,1-3H3;3-10,12,37H,2,11,13-14H2,1H3;1-4,8,27,29-30H,5-7,9-10H2,(H,25,31)
• InChIKey: FINGJOGXZREGHK-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 358.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1797.30
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?

The IUPAC name of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate (CID 158042506) is 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate.

What is the SMILES notation for 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?

The canonical SMILES for 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate is CCOC(=O)CC(=O)N(CC(F)(F)CN1C(=O)c2ccccc2C1=O)c1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Br.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(CC(F)(F)CN2C(=O)c3ccccc3C2=O)c1=O.O=C(NCCO)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(F)(F)CN3.

What is the InChIKey of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?

The InChIKey is FINGJOGXZREGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrF3N3O7.C29H21BrF3N3O6.C21H19F3N4O4/c1-4-45-25(41)14-24(40)38(16-32(35,36)17-39-29(42)22-7-5-6-8-23(22)30(39)43)28-26(33)20(13-19-9-11-21(34)12-10-19)15-37-27(28)31(44)46-18(2)3;1-2-42-28(41)20-24(37)22-23(21(30)16(12-34-22)11-15-7-9-17(31)10-8-15)35(27(20)40)13-29(32,33)14-36-25(38)18-5-3-4-6-19(18)26(36)39;22-13-3-1-11(2-4-13)7-12-8-26-16-17-15(12)27-9-21(23,24)10-28(17)20(32)14(18(16)30)19(31)25-5-6-29/h5-12,15,18H,4,13-14,16-17H2,1-3H3;3-10,12,37H,2,11,13-14H2,1H3;1-4,8,27,29-30H,5-7,9-10H2,(H,25,31).

What are the key properties of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?

12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate has a molecular weight of 1797.30 g/mol, XLogP of 11.67, 25 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 158042506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).