3-amino-3-(3,4-difluorophenyl)propanoic acid;1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)pyrrolidin-2-one;tert-butyl 3-(4-bromo-3-fluorophenyl)-2-oxo-5-(3,4,5-trifluorophenyl)imidazolidine-1-carboxylate;tert-butyl 5-(3,4-difluorophenyl)-2-oxoimidazolidine-1-carboxylate;3,4-difluorobenzaldehyde;4-(3,4-difluorophenyl)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylimidazolidin-2-one;3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C141H129BBr3F24N17O19 — CID 159468789

About 3-amino-3-(3,4-difluorophenyl)propanoic acid;1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)pyrrolidin-2-one;tert-butyl 3-(4-bromo-3-fluorophenyl)-2-oxo-5-(3,4,5-trifluorophenyl)imidazolidine-1-carboxylate;tert-butyl 5-(3,4-difluorophenyl)-2-oxoimidazolidine-1-carboxylate;3,4-difluorobenzaldehyde;4-(3,4-difluorophenyl)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylimidazolidin-2-one;3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-amino-3-(3,4-difluorophenyl)propanoic acid;1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)pyrrolidin-2-one;tert-butyl 3-(4-bromo-3-fluorophenyl)-2-oxo-5-(3,4,5-trifluorophenyl)imidazolidine-1-carboxylate;tert-butyl 5-(3,4-difluorophenyl)-2-oxoimidazolidine-1-carboxylate;3,4-difluorobenzaldehyde;4-(3,4-difluorophenyl)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylimidazolidin-2-one;3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 159468789) has the molecular formula C141H129BBr3F24N17O19 and a molecular weight of 3072.16 g/mol. Its IUPAC name is 3-amino-3-(3,4-difluorophenyl)propanoic acid;1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)pyrrolidin-2-one;tert-butyl 3-(4-bromo-3-fluorophenyl)-2-oxo-5-(3,4,5-trifluorophenyl)imidazolidine-1-carboxylate;tert-butyl 5-(3,4-difluorophenyl)-2-oxoimidazolidine-1-carboxylate;3,4-difluorobenzaldehyde;4-(3,4-difluorophenyl)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylimidazolidin-2-one;3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-amino-3-(3,4-difluorophenyl)propanoic acid;1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)pyrrolidin-2-one;tert-butyl 3-(4-bromo-3-fluorophenyl)-2-oxo-5-(3,4,5-trifluorophenyl)imidazolidine-1-carboxylate;tert-butyl 5-(3,4-difluorophenyl)-2-oxoimidazolidine-1-carboxylate;3,4-difluorobenzaldehyde;4-(3,4-difluorophenyl)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylimidazolidin-2-one;3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 159468789
• Molecular Formula: C141H129BBr3F24N17O19
• Molecular Weight: 3072.16 g/mol
• Exact Mass: 3067.69
• IUPAC Name: 3-amino-3-(3,4-difluorophenyl)propanoic acid;1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)pyrrolidin-2-one;tert-butyl 3-(4-bromo-3-fluorophenyl)-2-oxo-5-(3,4,5-trifluorophenyl)imidazolidine-1-carboxylate;tert-butyl 5-(3,4-difluorophenyl)-2-oxoimidazolidine-1-carboxylate;3,4-difluorobenzaldehyde;4-(3,4-difluorophenyl)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylimidazolidin-2-one;3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)N1C(=O)N(c2ccc(Br)c(F)c2)CC1c1cc(F)c(F)c(F)c1.CC(C)(C)OC(=O)N1C(=O)NCC1c1ccc(F)c(F)c1.CC(C)(C)OC(=O)NC(CC(=O)O)c1ccc(F)c(F)c1.CN1C(=O)N(c2ccc(-c3cn(C)c4ncnc(N)c34)c(F)c2)CC1c1ccc(F)c(F)c1.CN1C(=O)N(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC1c1ccc(F)c(F)c1.CN1C(=O)N(c2ccc(Br)c(F)c2)CC1c1ccc(F)c(F)c1.NC(CC(=O)O)c1ccc(F)c(F)c1.O=C1CC(c2ccc(F)c(F)c2)CN1c1ccc(Br)c(F)c1.O=Cc1ccc(F)c(F)c1
• InChI: InChI=1S/C23H19F3N6O.C22H24BF3N2O3.C20H17BrF4N2O3.C16H12BrF3N2O.C16H11BrF3NO.C14H16F2N2O3.C14H17F2NO4.C9H9F2NO2.C7H4F2O/c1-30-9-15(20-21(27)28-11-29-22(20)30)14-5-4-13(8-17(14)25)32-10-19(31(2)23(32)33)12-3-6-16(24)18(26)7-12;1-21(2)22(3,4)31-23(30-21)15-8-7-14(11-17(15)25)28-12-19(27(5)20(28)29)13-6-9-16(24)18(26)10-13;1-20(2,3)30-19(29)27-16(10-6-14(23)17(25)15(24)7-10)9-26(18(27)28)11-4-5-12(21)13(22)8-11;1-21-15(9-2-5-12(18)14(20)6-9)8-22(16(21)23)10-3-4-11(17)13(19)7-10;17-12-3-2-11(7-14(12)19)21-8-10(6-16(21)22)9-1-4-13(18)15(20)5-9;1-14(2,3)21-13(20)18-11(7-17-12(18)19)8-4-5-9(15)10(16)6-8;1-14(2,3)21-13(20)17-11(7-12(18)19)8-4-5-9(15)10(16)6-8;10-6-2-1-5(3-7(6)11)8(12)4-9(13)14;8-6-2-1-5(4-10)3-7(6)9/h3-9,11,19H,10H2,1-2H3,(H2,27,28,29);6-11,19H,12H2,1-5H3;4-8,16H,9H2,1-3H3;2-7,15H,8H2,1H3;1-5,7,10H,6,8H2;4-6,11H,7H2,1-3H3,(H,17,19);4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19);1-3,8H,4,12H2,(H,13,14);1-4H
• InChIKey: LVNJRXKNMNNZLF-UHFFFAOYSA-N
• XLogP: 32.24
• TPSA: 430.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3072.16
LogP ≤ 5	32.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3,4-difluorophenyl)propanoic acid;1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)pyrrolidin-2-one;tert-butyl 3-(4-bromo-3-fluorophenyl)-2-oxo-5-(3,4,5-trifluorophenyl)imidazolidine-1-carboxylate;tert-butyl 5-(3,4-difluorophenyl)-2-oxoimidazolidine-1-carboxylate;3,4-difluorobenzaldehyde;4-(3,4-difluorophenyl)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylimidazolidin-2-one;3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-amino-3-(3,4-difluorophenyl)propanoic acid;1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)pyrrolidin-2-one;tert-butyl 3-(4-bromo-3-fluorophenyl)-2-oxo-5-(3,4,5-trifluorophenyl)imidazolidine-1-carboxylate;tert-butyl 5-(3,4-difluorophenyl)-2-oxoimidazolidine-1-carboxylate;3,4-difluorobenzaldehyde;4-(3,4-difluorophenyl)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylimidazolidin-2-one;3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 159468789) is 3-amino-3-(3,4-difluorophenyl)propanoic acid;1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)pyrrolidin-2-one;tert-butyl 3-(4-bromo-3-fluorophenyl)-2-oxo-5-(3,4,5-trifluorophenyl)imidazolidine-1-carboxylate;tert-butyl 5-(3,4-difluorophenyl)-2-oxoimidazolidine-1-carboxylate;3,4-difluorobenzaldehyde;4-(3,4-difluorophenyl)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylimidazolidin-2-one;3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-amino-3-(3,4-difluorophenyl)propanoic acid;1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)pyrrolidin-2-one;tert-butyl 3-(4-bromo-3-fluorophenyl)-2-oxo-5-(3,4,5-trifluorophenyl)imidazolidine-1-carboxylate;tert-butyl 5-(3,4-difluorophenyl)-2-oxoimidazolidine-1-carboxylate;3,4-difluorobenzaldehyde;4-(3,4-difluorophenyl)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylimidazolidin-2-one;3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-amino-3-(3,4-difluorophenyl)propanoic acid;1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)pyrrolidin-2-one;tert-butyl 3-(4-bromo-3-fluorophenyl)-2-oxo-5-(3,4,5-trifluorophenyl)imidazolidine-1-carboxylate;tert-butyl 5-(3,4-difluorophenyl)-2-oxoimidazolidine-1-carboxylate;3,4-difluorobenzaldehyde;4-(3,4-difluorophenyl)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylimidazolidin-2-one;3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N1C(=O)N(c2ccc(Br)c(F)c2)CC1c1cc(F)c(F)c(F)c1.CC(C)(C)OC(=O)N1C(=O)NCC1c1ccc(F)c(F)c1.CC(C)(C)OC(=O)NC(CC(=O)O)c1ccc(F)c(F)c1.CN1C(=O)N(c2ccc(-c3cn(C)c4ncnc(N)c34)c(F)c2)CC1c1ccc(F)c(F)c1.CN1C(=O)N(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC1c1ccc(F)c(F)c1.CN1C(=O)N(c2ccc(Br)c(F)c2)CC1c1ccc(F)c(F)c1.NC(CC(=O)O)c1ccc(F)c(F)c1.O=C1CC(c2ccc(F)c(F)c2)CN1c1ccc(Br)c(F)c1.O=Cc1ccc(F)c(F)c1.

What is the InChIKey of 3-amino-3-(3,4-difluorophenyl)propanoic acid;1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)pyrrolidin-2-one;tert-butyl 3-(4-bromo-3-fluorophenyl)-2-oxo-5-(3,4,5-trifluorophenyl)imidazolidine-1-carboxylate;tert-butyl 5-(3,4-difluorophenyl)-2-oxoimidazolidine-1-carboxylate;3,4-difluorobenzaldehyde;4-(3,4-difluorophenyl)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylimidazolidin-2-one;3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is LVNJRXKNMNNZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O.C22H24BF3N2O3.C20H17BrF4N2O3.C16H12BrF3N2O.C16H11BrF3NO.C14H16F2N2O3.C14H17F2NO4.C9H9F2NO2.C7H4F2O/c1-30-9-15(20-21(27)28-11-29-22(20)30)14-5-4-13(8-17(14)25)32-10-19(31(2)23(32)33)12-3-6-16(24)18(26)7-12;1-21(2)22(3,4)31-23(30-21)15-8-7-14(11-17(15)25)28-12-19(27(5)20(28)29)13-6-9-16(24)18(26)10-13;1-20(2,3)30-19(29)27-16(10-6-14(23)17(25)15(24)7-10)9-26(18(27)28)11-4-5-12(21)13(22)8-11;1-21-15(9-2-5-12(18)14(20)6-9)8-22(16(21)23)10-3-4-11(17)13(19)7-10;17-12-3-2-11(7-14(12)19)21-8-10(6-16(21)22)9-1-4-13(18)15(20)5-9;1-14(2,3)21-13(20)18-11(7-17-12(18)19)8-4-5-9(15)10(16)6-8;1-14(2,3)21-13(20)17-11(7-12(18)19)8-4-5-9(15)10(16)6-8;10-6-2-1-5(3-7(6)11)8(12)4-9(13)14;8-6-2-1-5(4-10)3-7(6)9/h3-9,11,19H,10H2,1-2H3,(H2,27,28,29);6-11,19H,12H2,1-5H3;4-8,16H,9H2,1-3H3;2-7,15H,8H2,1H3;1-5,7,10H,6,8H2;4-6,11H,7H2,1-3H3,(H,17,19);4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19);1-3,8H,4,12H2,(H,13,14);1-4H.

What are the key properties of 3-amino-3-(3,4-difluorophenyl)propanoic acid;1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)pyrrolidin-2-one;tert-butyl 3-(4-bromo-3-fluorophenyl)-2-oxo-5-(3,4,5-trifluorophenyl)imidazolidine-1-carboxylate;tert-butyl 5-(3,4-difluorophenyl)-2-oxoimidazolidine-1-carboxylate;3,4-difluorobenzaldehyde;4-(3,4-difluorophenyl)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylimidazolidin-2-one;3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-amino-3-(3,4-difluorophenyl)propanoic acid;1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)pyrrolidin-2-one;tert-butyl 3-(4-bromo-3-fluorophenyl)-2-oxo-5-(3,4,5-trifluorophenyl)imidazolidine-1-carboxylate;tert-butyl 5-(3,4-difluorophenyl)-2-oxoimidazolidine-1-carboxylate;3,4-difluorobenzaldehyde;4-(3,4-difluorophenyl)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylimidazolidin-2-one;3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 3072.16 g/mol, XLogP of 32.24, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-3-(3,4-difluorophenyl)propanoic acid;1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one;1-(4-bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)pyrrolidin-2-one;tert-butyl 3-(4-bromo-3-fluorophenyl)-2-oxo-5-(3,4,5-trifluorophenyl)imidazolidine-1-carboxylate;tert-butyl 5-(3,4-difluorophenyl)-2-oxoimidazolidine-1-carboxylate;3,4-difluorobenzaldehyde;4-(3,4-difluorophenyl)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylimidazolidin-2-one;3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 159468789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).