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

C105H115BBrF5N16O18 — CID 161168471

IUPACN-[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
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccc(F)c2)cc1N.CC(C)(C)OC(=O)Nc1ccc(-c2cccc(F)c2)cc1NC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.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)cc1NC(=O)c1ccc(N2CCNCC2)nc1.OB(O)c1cccc(F)c1
InChIInChI=1S/C32H38FN5O5.C22H22FN5O.C17H17FN2O4.C17H19FN2O2.C11H13BrN2O4.C6H6BFO2/c1-31(2,3)42-29(40)36-25-12-10-22(21-8-7-9-24(33)18-21)19-26(25)35-28(39)23-11-13-27(34-20-23)37-14-16-38(17-15-37)30(41)43-32(4,5)6;23-18-3-1-2-15(12-18)16-4-6-19(24)20(13-16)27-22(29)17-5-7-21(26-14-17)28-10-8-25-9-11-28;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/h7-13,18-20H,14-17H2,1-6H3,(H,35,39)(H,36,40);1-7,12-14,25H,8-11,24H2,(H,27,29);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
InChIKeyUQWFMRSMHUCNLF-UHFFFAOYSA-N
MW2074.87 g/mol
LogP22.06
Rot. Bonds17

About 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

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 (PubChem CID 161168471) has the molecular formula C105H115BBrF5N16O18 and a molecular weight of 2074.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID161168471
Molecular FormulaC105H115BBrF5N16O18
Molecular Weight2074.87 g/mol
Exact Mass2072.78
IUPAC NameN-[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
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccc(F)c2)cc1N.CC(C)(C)OC(=O)Nc1ccc(-c2cccc(F)c2)cc1NC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.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)cc1NC(=O)c1ccc(N2CCNCC2)nc1.OB(O)c1cccc(F)c1
InChIInChI=1S/C32H38FN5O5.C22H22FN5O.C17H17FN2O4.C17H19FN2O2.C11H13BrN2O4.C6H6BFO2/c1-31(2,3)42-29(40)36-25-12-10-22(21-8-7-9-24(33)18-21)19-26(25)35-28(39)23-11-13-27(34-20-23)37-14-16-38(17-15-37)30(41)43-32(4,5)6;23-18-3-1-2-15(12-18)16-4-6-19(24)20(13-16)27-22(29)17-5-7-21(26-14-17)28-10-8-25-9-11-28;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/h7-13,18-20H,14-17H2,1-6H3,(H,35,39)(H,36,40);1-7,12-14,25H,8-11,24H2,(H,27,29);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
InChIKeyUQWFMRSMHUCNLF-UHFFFAOYSA-N
XLogP22.06
TPSA464.13 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds17
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002074.87
LogP ≤ 522.06
H-Bond Donors ≤ 511
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 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 with MolForge

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Related Compounds

N-[4-bromo-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide;3,5-difluoro-4-methyl-N-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]benzamide;N-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide;N-[4-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 157159292
N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(6-piperidin-1-yl-3-pyridinyl)boronic acid
CID 167543825
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)Nc1ccc(-c2cccc(F)c2)cc1N.CC(C)(C)OC(=O)Nc1ccc(-c2cccc(F)c2)cc1NC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.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)cc1NC(=O)c1ccc(N2CCNCC2)nc1.OB(O)c1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is UQWFMRSMHUCNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN5O5.C22H22FN5O.C17H17FN2O4.C17H19FN2O2.C11H13BrN2O4.C6H6BFO2/c1-31(2,3)42-29(40)36-25-12-10-22(21-8-7-9-24(33)18-21)19-26(25)35-28(39)23-11-13-27(34-20-23)37-14-16-38(17-15-37)30(41)43-32(4,5)6;23-18-3-1-2-15(12-18)16-4-6-19(24)20(13-16)27-22(29)17-5-7-21(26-14-17)28-10-8-25-9-11-28;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/h7-13,18-20H,14-17H2,1-6H3,(H,35,39)(H,36,40);1-7,12-14,25H,8-11,24H2,(H,27,29);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 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?
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 has a molecular weight of 2074.87 g/mol, XLogP of 22.06, 17 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161168471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).