2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3,5-difluorophenyl)-2-nitrophenyl]carbamate;(3,5-difluorophenyl)boronic acid;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid

C122H133BBrF10N17O22 — CID 159683996

About 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3,5-difluorophenyl)-2-nitrophenyl]carbamate;(3,5-difluorophenyl)boronic acid;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid

2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3,5-difluorophenyl)-2-nitrophenyl]carbamate;(3,5-difluorophenyl)boronic acid;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 159683996) has the molecular formula C122H133BBrF10N17O22 and a molecular weight of 2470.20 g/mol. Its IUPAC name is 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3,5-difluorophenyl)-2-nitrophenyl]carbamate;(3,5-difluorophenyl)boronic acid;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3,5-difluorophenyl)-2-nitrophenyl]carbamate;(3,5-difluorophenyl)boronic acid;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 159683996
• Molecular Formula: C122H133BBrF10N17O22
• Molecular Weight: 2470.20 g/mol
• Exact Mass: 2467.89
• IUPAC Name: 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3,5-difluorophenyl)-2-nitrophenyl]carbamate;(3,5-difluorophenyl)boronic acid;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CC(C)(C)OC(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1N.CC(C)(C)OC(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1[N+](=O)[O-].CC(C)(C)OC(=O)Nc1ccc(Br)cc1[N+](=O)[O-].Nc1ccc(-c2cc(F)cc(F)c2)cc1CC(=O)c1ccc(N2CCNCC2)nc1.OB(O)c1cc(F)cc(F)c1
• InChI: InChI=1S/C33H38F2N4O5.C23H22F2N4O.C17H16F2N2O4.C17H18F2N2O2.C15H21N3O4.C11H13BrN2O4.C6H5BF2O2/c1-32(2,3)43-30(41)37-27-9-7-21(23-16-25(34)19-26(35)17-23)15-24(27)18-28(40)22-8-10-29(36-20-22)38-11-13-39(14-12-38)31(42)44-33(4,5)6;24-19-10-17(11-20(25)13-19)15-1-3-21(26)18(9-15)12-22(30)16-2-4-23(28-14-16)29-7-5-27-6-8-29;1-17(2,3)25-16(22)20-14-5-4-10(8-15(14)21(23)24)11-6-12(18)9-13(19)7-11;1-17(2,3)23-16(22)21-15-5-4-10(8-14(15)20)11-6-12(18)9-13(19)7-11;1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20;1-11(2,3)18-10(15)13-8-5-4-7(12)6-9(8)14(16)17;8-5-1-4(7(10)11)2-6(9)3-5/h7-10,15-17,19-20H,11-14,18H2,1-6H3,(H,37,41);1-4,9-11,13-14,27H,5-8,12,26H2;4-9H,1-3H3,(H,20,22);4-9H,20H2,1-3H3,(H,21,22);4-5,10H,6-9H2,1-3H3,(H,19,20);4-6H,1-3H3,(H,13,15);1-3,10-11H
• InChIKey: MVOCPKJLNJBLIL-UHFFFAOYSA-N
• XLogP: 24.93
• TPSA: 523.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2470.20
LogP ≤ 5	24.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

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 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3,5-difluorophenyl)-2-nitrophenyl]carbamate;(3,5-difluorophenyl)boronic acid;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3,5-difluorophenyl)-2-nitrophenyl]carbamate;(3,5-difluorophenyl)boronic acid;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 159683996) is 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3,5-difluorophenyl)-2-nitrophenyl]carbamate;(3,5-difluorophenyl)boronic acid;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3,5-difluorophenyl)-2-nitrophenyl]carbamate;(3,5-difluorophenyl)boronic acid;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3,5-difluorophenyl)-2-nitrophenyl]carbamate;(3,5-difluorophenyl)boronic acid;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CC(C)(C)OC(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1N.CC(C)(C)OC(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1[N+](=O)[O-].CC(C)(C)OC(=O)Nc1ccc(Br)cc1[N+](=O)[O-].Nc1ccc(-c2cc(F)cc(F)c2)cc1CC(=O)c1ccc(N2CCNCC2)nc1.OB(O)c1cc(F)cc(F)c1.

What is the InChIKey of 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3,5-difluorophenyl)-2-nitrophenyl]carbamate;(3,5-difluorophenyl)boronic acid;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is MVOCPKJLNJBLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4O5.C23H22F2N4O.C17H16F2N2O4.C17H18F2N2O2.C15H21N3O4.C11H13BrN2O4.C6H5BF2O2/c1-32(2,3)43-30(41)37-27-9-7-21(23-16-25(34)19-26(35)17-23)15-24(27)18-28(40)22-8-10-29(36-20-22)38-11-13-39(14-12-38)31(42)44-33(4,5)6;24-19-10-17(11-20(25)13-19)15-1-3-21(26)18(9-15)12-22(30)16-2-4-23(28-14-16)29-7-5-27-6-8-29;1-17(2,3)25-16(22)20-14-5-4-10(8-15(14)21(23)24)11-6-12(18)9-13(19)7-11;1-17(2,3)23-16(22)21-15-5-4-10(8-14(15)20)11-6-12(18)9-13(19)7-11;1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20;1-11(2,3)18-10(15)13-8-5-4-7(12)6-9(8)14(16)17;8-5-1-4(7(10)11)2-6(9)3-5/h7-10,15-17,19-20H,11-14,18H2,1-6H3,(H,37,41);1-4,9-11,13-14,27H,5-8,12,26H2;4-9H,1-3H3,(H,20,22);4-9H,20H2,1-3H3,(H,21,22);4-5,10H,6-9H2,1-3H3,(H,19,20);4-6H,1-3H3,(H,13,15);1-3,10-11H.

What are the key properties of 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3,5-difluorophenyl)-2-nitrophenyl]carbamate;(3,5-difluorophenyl)boronic acid;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?

2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3,5-difluorophenyl)-2-nitrophenyl]carbamate;(3,5-difluorophenyl)boronic acid;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 2470.20 g/mol, XLogP of 24.93, 21 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3,5-difluorophenyl)-2-nitrophenyl]carbamate;(3,5-difluorophenyl)boronic acid;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 159683996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).