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

C107H117BBrF5N14O18 — CID 157330573

IUPAC2-[2-amino-5-(3-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3-fluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3-fluorophenyl)-2-nitrophenyl]carbamate;(3-fluorophenyl)boronic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccc(F)c2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CC(C)(C)OC(=O)Nc1ccc(-c2cccc(F)c2)cc1N.CC(C)(C)OC(=O)Nc1ccc(-c2cccc(F)c2)cc1[N+](=O)[O-].CC(C)(C)OC(=O)Nc1ccc(Br)cc1[N+](=O)[O-].Nc1ccc(-c2cccc(F)c2)cc1CC(=O)c1ccc(N2CCNCC2)nc1.OB(O)c1cccc(F)c1
InChIInChI=1S/C33H39FN4O5.C23H23FN4O.C17H17FN2O4.C17H19FN2O2.C11H13BrN2O4.C6H6BFO2/c1-32(2,3)42-30(40)36-27-12-10-23(22-8-7-9-26(34)19-22)18-25(27)20-28(39)24-11-13-29(35-21-24)37-14-16-38(17-15-37)31(41)43-33(4,5)6;24-20-3-1-2-16(13-20)17-4-6-21(25)19(12-17)14-22(29)18-5-7-23(27-15-18)28-10-8-26-9-11-28;1-17(2,3)24-16(21)19-14-8-7-12(10-15(14)20(22)23)11-5-4-6-13(18)9-11;1-17(2,3)22-16(21)20-15-8-7-12(10-14(15)19)11-5-4-6-13(18)9-11;1-11(2,3)18-10(15)13-8-5-4-7(12)6-9(8)14(16)17;8-6-3-1-2-5(4-6)7(9)10/h7-13,18-19,21H,14-17,20H2,1-6H3,(H,36,40);1-7,12-13,15,26H,8-11,14,25H2;4-10H,1-3H3,(H,19,21);4-10H,19H2,1-3H3,(H,20,21);4-6H,1-3H3,(H,13,15);1-4,9-10H
InChIKeyBFFUZHDZPIRRED-UHFFFAOYSA-N
MW2072.90 g/mol
LogP22.40
Rot. Bonds19

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

2-[2-amino-5-(3-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3-fluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3-fluorophenyl)-2-nitrophenyl]carbamate;(3-fluorophenyl)boronic acid (PubChem CID 157330573) has the molecular formula C107H117BBrF5N14O18 and a molecular weight of 2072.90 g/mol. Its IUPAC name is 2-[2-amino-5-(3-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3-fluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3-fluorophenyl)-2-nitrophenyl]carbamate;(3-fluorophenyl)boronic acid.

Molecular Properties

Compound Name2-[2-amino-5-(3-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3-fluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3-fluorophenyl)-2-nitrophenyl]carbamate;(3-fluorophenyl)boronic acid
PubChem CID157330573
Molecular FormulaC107H117BBrF5N14O18
Molecular Weight2072.90 g/mol
Exact Mass2070.79
IUPAC Name2-[2-amino-5-(3-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3-fluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3-fluorophenyl)-2-nitrophenyl]carbamate;(3-fluorophenyl)boronic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccc(F)c2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CC(C)(C)OC(=O)Nc1ccc(-c2cccc(F)c2)cc1N.CC(C)(C)OC(=O)Nc1ccc(-c2cccc(F)c2)cc1[N+](=O)[O-].CC(C)(C)OC(=O)Nc1ccc(Br)cc1[N+](=O)[O-].Nc1ccc(-c2cccc(F)c2)cc1CC(=O)c1ccc(N2CCNCC2)nc1.OB(O)c1cccc(F)c1
InChIInChI=1S/C33H39FN4O5.C23H23FN4O.C17H17FN2O4.C17H19FN2O2.C11H13BrN2O4.C6H6BFO2/c1-32(2,3)42-30(40)36-27-12-10-23(22-8-7-9-26(34)19-22)18-25(27)20-28(39)24-11-13-29(35-21-24)37-14-16-38(17-15-37)31(41)43-33(4,5)6;24-20-3-1-2-16(13-20)17-4-6-21(25)19(12-17)14-22(29)18-5-7-23(27-15-18)28-10-8-26-9-11-28;1-17(2,3)24-16(21)19-14-8-7-12(10-15(14)20(22)23)11-5-4-6-13(18)9-11;1-17(2,3)22-16(21)20-15-8-7-12(10-14(15)19)11-5-4-6-13(18)9-11;1-11(2,3)18-10(15)13-8-5-4-7(12)6-9(8)14(16)17;8-6-3-1-2-5(4-6)7(9)10/h7-13,18-19,21H,14-17,20H2,1-6H3,(H,36,40);1-7,12-13,15,26H,8-11,14,25H2;4-10H,1-3H3,(H,19,21);4-10H,19H2,1-3H3,(H,20,21);4-6H,1-3H3,(H,13,15);1-4,9-10H
InChIKeyBFFUZHDZPIRRED-UHFFFAOYSA-N
XLogP22.40
TPSA440.07 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002072.90
LogP ≤ 522.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

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'}

Analyze 2-[2-amino-5-(3-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3-fluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3-fluorophenyl)-2-nitrophenyl]carbamate;(3-fluorophenyl)boronic acid with MolForge

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Related Compounds

tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-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 159150231
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
N-[2-amino-5-(3-fluorophenyl)phenyl]-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl N-[2-amino-4-(3-fluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3-fluorophenyl)-2-nitrophenyl]carbamate;(3-fluorophenyl)boronic acid
CID 161168471

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(3-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3-fluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3-fluorophenyl)-2-nitrophenyl]carbamate;(3-fluorophenyl)boronic acid?
The IUPAC name of 2-[2-amino-5-(3-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3-fluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3-fluorophenyl)-2-nitrophenyl]carbamate;(3-fluorophenyl)boronic acid (CID 157330573) is 2-[2-amino-5-(3-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3-fluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3-fluorophenyl)-2-nitrophenyl]carbamate;(3-fluorophenyl)boronic acid.
What is the SMILES notation for 2-[2-amino-5-(3-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3-fluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3-fluorophenyl)-2-nitrophenyl]carbamate;(3-fluorophenyl)boronic acid?
The canonical SMILES for 2-[2-amino-5-(3-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3-fluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3-fluorophenyl)-2-nitrophenyl]carbamate;(3-fluorophenyl)boronic acid is CC(C)(C)OC(=O)Nc1ccc(-c2cccc(F)c2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CC(C)(C)OC(=O)Nc1ccc(-c2cccc(F)c2)cc1N.CC(C)(C)OC(=O)Nc1ccc(-c2cccc(F)c2)cc1[N+](=O)[O-].CC(C)(C)OC(=O)Nc1ccc(Br)cc1[N+](=O)[O-].Nc1ccc(-c2cccc(F)c2)cc1CC(=O)c1ccc(N2CCNCC2)nc1.OB(O)c1cccc(F)c1.
What is the InChIKey of 2-[2-amino-5-(3-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3-fluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3-fluorophenyl)-2-nitrophenyl]carbamate;(3-fluorophenyl)boronic acid?
The InChIKey is BFFUZHDZPIRRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O5.C23H23FN4O.C17H17FN2O4.C17H19FN2O2.C11H13BrN2O4.C6H6BFO2/c1-32(2,3)42-30(40)36-27-12-10-23(22-8-7-9-26(34)19-22)18-25(27)20-28(39)24-11-13-29(35-21-24)37-14-16-38(17-15-37)31(41)43-33(4,5)6;24-20-3-1-2-16(13-20)17-4-6-21(25)19(12-17)14-22(29)18-5-7-23(27-15-18)28-10-8-26-9-11-28;1-17(2,3)24-16(21)19-14-8-7-12(10-15(14)20(22)23)11-5-4-6-13(18)9-11;1-17(2,3)22-16(21)20-15-8-7-12(10-14(15)19)11-5-4-6-13(18)9-11;1-11(2,3)18-10(15)13-8-5-4-7(12)6-9(8)14(16)17;8-6-3-1-2-5(4-6)7(9)10/h7-13,18-19,21H,14-17,20H2,1-6H3,(H,36,40);1-7,12-13,15,26H,8-11,14,25H2;4-10H,1-3H3,(H,19,21);4-10H,19H2,1-3H3,(H,20,21);4-6H,1-3H3,(H,13,15);1-4,9-10H.
What are the key properties of 2-[2-amino-5-(3-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3-fluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3-fluorophenyl)-2-nitrophenyl]carbamate;(3-fluorophenyl)boronic acid?
2-[2-amino-5-(3-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3-fluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3-fluorophenyl)-2-nitrophenyl]carbamate;(3-fluorophenyl)boronic acid has a molecular weight of 2072.90 g/mol, XLogP of 22.40, 19 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(3-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3-fluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3-fluorophenyl)-2-nitrophenyl]carbamate;(3-fluorophenyl)boronic acid is sourced from PubChem (CID 157330573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).