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

C87H98F6N14O12 — CID 158633437

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

2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 158633437) has the molecular formula C87H98F6N14O12 and a molecular weight of 1645.81 g/mol. Its IUPAC name is 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
• PubChem CID: 158633437
• Molecular Formula: C87H98F6N14O12
• Molecular Weight: 1645.81 g/mol
• Exact Mass: 1644.74
• IUPAC Name: 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)nc2)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)cn1.Nc1ccc(-c2cc(F)cc(F)c2)cc1CC(=O)c1ccc(N2CCNCC2)cn1
• InChI: InChI=1S/C32H37F2N5O5.C23H22F2N4O.C17H18F2N2O2.C15H21N3O4/c1-31(2,3)43-29(41)37-25-9-7-20(21-15-22(33)18-23(34)16-21)17-27(25)36-28(40)26-10-8-24(19-35-26)38-11-13-39(14-12-38)30(42)44-32(4,5)6;24-18-10-16(11-19(25)13-18)15-1-3-21(26)17(9-15)12-23(30)22-4-2-20(14-28-22)29-7-5-27-6-8-29;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)11-4-5-12(13(19)20)16-10-11/h7-10,15-19H,11-14H2,1-6H3,(H,36,40)(H,37,41);1-4,9-11,13-14,27H,5-8,12,26H2;4-9H,20H2,1-3H3,(H,21,22);4-5,10H,6-9H2,1-3H3,(H,19,20)
• InChIKey: HZLXKMAPVCYWGS-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 331.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1645.81
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 158633437) is 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid.

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

The canonical SMILES for 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)nc2)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)cn1.Nc1ccc(-c2cc(F)cc(F)c2)cc1CC(=O)c1ccc(N2CCNCC2)cn1.

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

The InChIKey is HZLXKMAPVCYWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N5O5.C23H22F2N4O.C17H18F2N2O2.C15H21N3O4/c1-31(2,3)43-29(41)37-25-9-7-20(21-15-22(33)18-23(34)16-21)17-27(25)36-28(40)26-10-8-24(19-35-26)38-11-13-39(14-12-38)30(42)44-32(4,5)6;24-18-10-16(11-19(25)13-18)15-1-3-21(26)17(9-15)12-23(30)22-4-2-20(14-28-22)29-7-5-27-6-8-29;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)11-4-5-12(13(19)20)16-10-11/h7-10,15-19H,11-14H2,1-6H3,(H,36,40)(H,37,41);1-4,9-11,13-14,27H,5-8,12,26H2;4-9H,20H2,1-3H3,(H,21,22);4-5,10H,6-9H2,1-3H3,(H,19,20).

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

2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 1645.81 g/mol, XLogP of 16.53, 14 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 158633437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).