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

C98H110BBrF8N14O21 — CID 159150231

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1N.CC(C)(C)OC(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1NC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.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-].OB(O)c1cc(F)cc(F)c1
InChIInChI=1S/C32H37F2N5O5.C17H16F2N2O4.C17H18F2N2O2.C15H21N3O4.C11H13BrN2O4.C6H5BF2O2/c1-31(2,3)43-29(41)37-25-9-7-20(22-15-23(33)18-24(34)16-22)17-26(25)36-28(40)21-8-10-27(35-19-21)38-11-13-39(14-12-38)30(42)44-32(4,5)6;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/h7-10,15-19H,11-14H2,1-6H3,(H,36,40)(H,37,41);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
InChIKeyKJEKRDYVRUMENL-UHFFFAOYSA-N
MW2062.73 g/mol
LogP21.32
Rot. Bonds15

About 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

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 (PubChem CID 159150231) has the molecular formula C98H110BBrF8N14O21 and a molecular weight of 2062.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159150231
Molecular FormulaC98H110BBrF8N14O21
Molecular Weight2062.73 g/mol
Exact Mass2060.71
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1N.CC(C)(C)OC(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1NC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.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-].OB(O)c1cc(F)cc(F)c1
InChIInChI=1S/C32H37F2N5O5.C17H16F2N2O4.C17H18F2N2O2.C15H21N3O4.C11H13BrN2O4.C6H5BF2O2/c1-31(2,3)43-29(41)37-25-9-7-20(22-15-23(33)18-24(34)16-22)17-26(25)36-28(40)21-8-10-27(35-19-21)38-11-13-39(14-12-38)30(42)44-32(4,5)6;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/h7-10,15-19H,11-14H2,1-6H3,(H,36,40)(H,37,41);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
InChIKeyKJEKRDYVRUMENL-UHFFFAOYSA-N
XLogP21.32
TPSA463.82 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002062.73
LogP ≤ 521.32
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 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 with MolForge

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Related Compounds

tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate
CID 157330574
tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate
CID 158594576
tert-butyl N-[4-(furan-3-yl)-2-[[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate
CID 134518981
tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 144646161
tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
CID 134558793
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 121405217
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate
CID 90436708
tert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate
CID 158182406
tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate
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tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1N.CC(C)(C)OC(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1NC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.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-].OB(O)c1cc(F)cc(F)c1.
What is the InChIKey of 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?
The InChIKey is KJEKRDYVRUMENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N5O5.C17H16F2N2O4.C17H18F2N2O2.C15H21N3O4.C11H13BrN2O4.C6H5BF2O2/c1-31(2,3)43-29(41)37-25-9-7-20(22-15-23(33)18-24(34)16-22)17-26(25)36-28(40)21-8-10-27(35-19-21)38-11-13-39(14-12-38)30(42)44-32(4,5)6;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/h7-10,15-19H,11-14H2,1-6H3,(H,36,40)(H,37,41);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 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?
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 has a molecular weight of 2062.73 g/mol, XLogP of 21.32, 15 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159150231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).