4-amino-3,3-difluorobutanoic acid;3-amino-2,2-difluoropropan-1-ol;2-benzofuran-1,3-dione;2-(2,2-difluoro-3-hydroxypropyl)isoindole-1,3-dione;[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate

C91H90Br2F15N9O24S — CID 157131860

About 4-amino-3,3-difluorobutanoic acid;3-amino-2,2-difluoropropan-1-ol;2-benzofuran-1,3-dione;2-(2,2-difluoro-3-hydroxypropyl)isoindole-1,3-dione;[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate

4-amino-3,3-difluorobutanoic acid;3-amino-2,2-difluoropropan-1-ol;2-benzofuran-1,3-dione;2-(2,2-difluoro-3-hydroxypropyl)isoindole-1,3-dione;[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate (PubChem CID 157131860) has the molecular formula C91H90Br2F15N9O24S and a molecular weight of 2170.60 g/mol. Its IUPAC name is 4-amino-3,3-difluorobutanoic acid;3-amino-2,2-difluoropropan-1-ol;2-benzofuran-1,3-dione;2-(2,2-difluoro-3-hydroxypropyl)isoindole-1,3-dione;[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 4-amino-3,3-difluorobutanoic acid;3-amino-2,2-difluoropropan-1-ol;2-benzofuran-1,3-dione;2-(2,2-difluoro-3-hydroxypropyl)isoindole-1,3-dione;[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
• PubChem CID: 157131860
• Molecular Formula: C91H90Br2F15N9O24S
• Molecular Weight: 2170.60 g/mol
• Exact Mass: 2167.39
• IUPAC Name: 4-amino-3,3-difluorobutanoic acid;3-amino-2,2-difluoropropan-1-ol;2-benzofuran-1,3-dione;2-(2,2-difluoro-3-hydroxypropyl)isoindole-1,3-dione;[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
• SMILES: CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c(Br)c1N(CC(F)(F)CN1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C.CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c(Br)c1NC(=O)OC(C)(C)C.NCC(F)(F)CC(=O)O.NCC(F)(F)CO.O=C1OC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1CC(F)(F)CO.O=C1c2ccccc2C(=O)N1CC(F)(F)COS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C32H31BrF3N3O6.C21H24BrFN2O4.C12H8F5NO5S.C11H9F2NO3.C8H4O3.C4H7F2NO2.C3H7F2NO/c1-18(2)44-29(42)25-26(24(33)20(15-37-25)14-19-10-12-21(34)13-11-19)38(30(43)45-31(3,4)5)16-32(35,36)17-39-27(40)22-8-6-7-9-23(22)28(39)41;1-12(2)28-19(26)18-17(25-20(27)29-21(3,4)5)16(22)14(11-24-18)10-13-6-8-15(23)9-7-13;13-11(14,6-23-24(21,22)12(15,16)17)5-18-9(19)7-3-1-2-4-8(7)10(18)20;12-11(13,6-15)5-14-9(16)7-3-1-2-4-8(7)10(14)17;9-7-5-3-1-2-4-6(5)8(10)11-7;5-4(6,2-7)1-3(8)9;4-3(5,1-6)2-7/h6-13,15,18H,14,16-17H2,1-5H3;6-9,11-12H,10H2,1-5H3,(H,25,27);1-4H,5-6H2;1-4,15H,5-6H2;1-4H;1-2,7H2,(H,8,9);7H,1-2,6H2
• InChIKey: AJDZYUXFCGWPKD-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 474.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2170.60
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,3-difluorobutanoic acid;3-amino-2,2-difluoropropan-1-ol;2-benzofuran-1,3-dione;2-(2,2-difluoro-3-hydroxypropyl)isoindole-1,3-dione;[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?

The IUPAC name of 4-amino-3,3-difluorobutanoic acid;3-amino-2,2-difluoropropan-1-ol;2-benzofuran-1,3-dione;2-(2,2-difluoro-3-hydroxypropyl)isoindole-1,3-dione;[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate (CID 157131860) is 4-amino-3,3-difluorobutanoic acid;3-amino-2,2-difluoropropan-1-ol;2-benzofuran-1,3-dione;2-(2,2-difluoro-3-hydroxypropyl)isoindole-1,3-dione;[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate.

What is the SMILES notation for 4-amino-3,3-difluorobutanoic acid;3-amino-2,2-difluoropropan-1-ol;2-benzofuran-1,3-dione;2-(2,2-difluoro-3-hydroxypropyl)isoindole-1,3-dione;[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?

The canonical SMILES for 4-amino-3,3-difluorobutanoic acid;3-amino-2,2-difluoropropan-1-ol;2-benzofuran-1,3-dione;2-(2,2-difluoro-3-hydroxypropyl)isoindole-1,3-dione;[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate is CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c(Br)c1N(CC(F)(F)CN1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C.CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c(Br)c1NC(=O)OC(C)(C)C.NCC(F)(F)CC(=O)O.NCC(F)(F)CO.O=C1OC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1CC(F)(F)CO.O=C1c2ccccc2C(=O)N1CC(F)(F)COS(=O)(=O)C(F)(F)F.

What is the InChIKey of 4-amino-3,3-difluorobutanoic acid;3-amino-2,2-difluoropropan-1-ol;2-benzofuran-1,3-dione;2-(2,2-difluoro-3-hydroxypropyl)isoindole-1,3-dione;[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?

The InChIKey is AJDZYUXFCGWPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrF3N3O6.C21H24BrFN2O4.C12H8F5NO5S.C11H9F2NO3.C8H4O3.C4H7F2NO2.C3H7F2NO/c1-18(2)44-29(42)25-26(24(33)20(15-37-25)14-19-10-12-21(34)13-11-19)38(30(43)45-31(3,4)5)16-32(35,36)17-39-27(40)22-8-6-7-9-23(22)28(39)41;1-12(2)28-19(26)18-17(25-20(27)29-21(3,4)5)16(22)14(11-24-18)10-13-6-8-15(23)9-7-13;13-11(14,6-23-24(21,22)12(15,16)17)5-18-9(19)7-3-1-2-4-8(7)10(18)20;12-11(13,6-15)5-14-9(16)7-3-1-2-4-8(7)10(14)17;9-7-5-3-1-2-4-6(5)8(10)11-7;5-4(6,2-7)1-3(8)9;4-3(5,1-6)2-7/h6-13,15,18H,14,16-17H2,1-5H3;6-9,11-12H,10H2,1-5H3,(H,25,27);1-4H,5-6H2;1-4,15H,5-6H2;1-4H;1-2,7H2,(H,8,9);7H,1-2,6H2.

What are the key properties of 4-amino-3,3-difluorobutanoic acid;3-amino-2,2-difluoropropan-1-ol;2-benzofuran-1,3-dione;2-(2,2-difluoro-3-hydroxypropyl)isoindole-1,3-dione;[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?

4-amino-3,3-difluorobutanoic acid;3-amino-2,2-difluoropropan-1-ol;2-benzofuran-1,3-dione;2-(2,2-difluoro-3-hydroxypropyl)isoindole-1,3-dione;[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate has a molecular weight of 2170.60 g/mol, XLogP of 15.62, 27 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3,3-difluorobutanoic acid;3-amino-2,2-difluoropropan-1-ol;2-benzofuran-1,3-dione;2-(2,2-difluoro-3-hydroxypropyl)isoindole-1,3-dione;[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate;propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate is sourced from PubChem (CID 157131860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).