lithium;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;1-bromo-4-fluorobenzene;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylate

C160H194BBr2F5LiN23O30 — CID 158412085

About lithium;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;1-bromo-4-fluorobenzene;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylate

lithium;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;1-bromo-4-fluorobenzene;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylate (PubChem CID 158412085) has the molecular formula C160H194BBr2F5LiN23O30 and a molecular weight of 3191.99 g/mol. Its IUPAC name is lithium;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;1-bromo-4-fluorobenzene;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: lithium;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;1-bromo-4-fluorobenzene;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylate
• PubChem CID: 158412085
• Molecular Formula: C160H194BBr2F5LiN23O30
• Molecular Weight: 3191.99 g/mol
• Exact Mass: 3188.29
• IUPAC Name: lithium;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;1-bromo-4-fluorobenzene;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)[O-])nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1N.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1[N+](=O)[O-].CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.Fc1ccc(Br)cc1.Nc1ccc(-c2ccc(F)cc2)cc1CC(=O)c1ccc(N2CCNCC2)cn1.[Li+]
• InChI: InChI=1S/C33H39FN4O5.C23H23FN4O.C17H25BN2O6.C17H17FN2O4.C17H19FN2O2.C16H23N3O4.C15H21N3O4.C9H18N2O2.C7H6BrNO2.C6H4BrF.Li/c1-32(2,3)42-30(40)36-27-13-9-23(22-7-10-25(34)11-8-22)19-24(27)20-29(39)28-14-12-26(21-35-28)37-15-17-38(18-16-37)31(41)43-33(4,5)6;24-19-4-1-16(2-5-19)17-3-7-21(25)18(13-17)14-23(29)22-8-6-20(15-27-22)28-11-9-26-10-12-28;1-15(2,3)24-14(21)19-12-9-8-11(10-13(12)20(22)23)18-25-16(4,5)17(6,7)26-18;1-17(2,3)24-16(21)19-14-9-6-12(10-15(14)20(22)23)11-4-7-13(18)8-5-11;1-17(2,3)22-16(21)20-15-9-6-12(10-14(15)19)11-4-7-13(18)8-5-11;1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4;1-15(2,3)22-14(21)18-8-6-17(7-9-18)11-4-5-12(13(19)20)16-10-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-7(10)6-3-2-5(8)4-9-6;7-5-1-3-6(8)4-2-5;/h7-14,19,21H,15-18,20H2,1-6H3,(H,36,40);1-8,13,15,26H,9-12,14,25H2;8-10H,1-7H3,(H,19,21);4-10H,1-3H3,(H,19,21);4-10H,19H2,1-3H3,(H,20,21);5-6,11H,7-10H2,1-4H3;4-5,10H,6-9H2,1-3H3,(H,19,20);10H,4-7H2,1-3H3;2-4H,1H3;1-4H;/q;;;;;;;;;;+1/p-1
• InChIKey: GZKZQUPNOVBELW-UHFFFAOYSA-M
• XLogP: 26.91
• TPSA: 656.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 43
• Rotatable Bonds: 24
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3191.99
LogP ≤ 5	26.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;1-bromo-4-fluorobenzene;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylate?

The IUPAC name of lithium;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;1-bromo-4-fluorobenzene;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylate (CID 158412085) is lithium;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;1-bromo-4-fluorobenzene;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylate.

What is the SMILES notation for lithium;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;1-bromo-4-fluorobenzene;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylate?

The canonical SMILES for lithium;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;1-bromo-4-fluorobenzene;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)[O-])nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1N.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1[N+](=O)[O-].CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.Fc1ccc(Br)cc1.Nc1ccc(-c2ccc(F)cc2)cc1CC(=O)c1ccc(N2CCNCC2)cn1.[Li+].

What is the InChIKey of lithium;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;1-bromo-4-fluorobenzene;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylate?

The InChIKey is GZKZQUPNOVBELW-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H39FN4O5.C23H23FN4O.C17H25BN2O6.C17H17FN2O4.C17H19FN2O2.C16H23N3O4.C15H21N3O4.C9H18N2O2.C7H6BrNO2.C6H4BrF.Li/c1-32(2,3)42-30(40)36-27-13-9-23(22-7-10-25(34)11-8-22)19-24(27)20-29(39)28-14-12-26(21-35-28)37-15-17-38(18-16-37)31(41)43-33(4,5)6;24-19-4-1-16(2-5-19)17-3-7-21(25)18(13-17)14-23(29)22-8-6-20(15-27-22)28-11-9-26-10-12-28;1-15(2,3)24-14(21)19-12-9-8-11(10-13(12)20(22)23)18-25-16(4,5)17(6,7)26-18;1-17(2,3)24-16(21)19-14-9-6-12(10-15(14)20(22)23)11-4-7-13(18)8-5-11;1-17(2,3)22-16(21)20-15-9-6-12(10-14(15)19)11-4-7-13(18)8-5-11;1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4;1-15(2,3)22-14(21)18-8-6-17(7-9-18)11-4-5-12(13(19)20)16-10-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-7(10)6-3-2-5(8)4-9-6;7-5-1-3-6(8)4-2-5;/h7-14,19,21H,15-18,20H2,1-6H3,(H,36,40);1-8,13,15,26H,9-12,14,25H2;8-10H,1-7H3,(H,19,21);4-10H,1-3H3,(H,19,21);4-10H,19H2,1-3H3,(H,20,21);5-6,11H,7-10H2,1-4H3;4-5,10H,6-9H2,1-3H3,(H,19,20);10H,4-7H2,1-3H3;2-4H,1H3;1-4H;/q;;;;;;;;;;+1/p-1.

What are the key properties of lithium;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;1-bromo-4-fluorobenzene;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylate?

lithium;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;1-bromo-4-fluorobenzene;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylate has a molecular weight of 3191.99 g/mol, XLogP of 26.91, 24 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;1-bromo-4-fluorobenzene;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 158412085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).