tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene

C122H139F13I3N19O9 — CID 167588911

About tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene

tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene (PubChem CID 167588911) has the molecular formula C122H139F13I3N19O9 and a molecular weight of 2643.26 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene
• PubChem CID: 167588911
• Molecular Formula: C122H139F13I3N19O9
• Molecular Weight: 2643.26 g/mol
• Exact Mass: 2641.79
• IUPAC Name: tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2ccc(I)cn2)C1.CN(C)C(=O)/C=C/CN1CCC[C@@H](Nc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.Fc1ccc(I)cn1.Fc1nn(C2CCCCO2)c2ccc(C#CCC(F)(F)F)cc12.Ic1ccccc1
• InChI: InChI=1S/C37H41F4N5O3.C33H34F4N6O.C16H14F4N2O.C15H22IN3O2.C10H20N2O2.C6H5I.C5H3FIN/c1-36(2,3)49-35(47)45-18-9-12-27(23-45)43-31-17-15-26(22-42-31)33(29(21-37(39,40)41)24-10-5-4-6-11-24)25-14-16-30-28(20-25)34(38)44-46(30)32-13-7-8-19-48-32;1-42(2)30(44)11-7-17-43-16-6-10-25(21-43)39-29-15-13-24(20-38-29)31(23-12-14-28-26(18-23)32(34)41-40-28)27(19-33(35,36)37)22-8-4-3-5-9-22;17-15-12-10-11(4-3-8-16(18,19)20)6-7-13(12)22(21-15)14-5-1-2-9-23-14;1-15(2,3)21-14(20)19-8-4-5-12(10-19)18-13-7-6-11(16)9-17-13;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;7-6-4-2-1-3-5-6;6-5-2-1-4(7)3-8-5/h4-6,10-11,14-17,20,22,27,32H,7-9,12-13,18-19,21,23H2,1-3H3,(H,42,43);3-5,7-9,11-15,18,20,25H,6,10,16-17,19,21H2,1-2H3,(H,38,39)(H,40,41);6-7,10,14H,1-2,5,8-9H2;6-7,9,12H,4-5,8,10H2,1-3H3,(H,17,18);8H,4-7,11H2,1-3H3;1-5H;1-3H/b33-29-;11-7+,31-27-;;;;;/t27-,32?;25-;;12-;8-;;/m11.11../s1
• InChIKey: IDYKFKJAVRTBNJ-UATDNEOHSA-N
• XLogP: 28.66
• TPSA: 308.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2643.26
LogP ≤ 5	28.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene?

The IUPAC name of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene (CID 167588911) is tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene.

What is the SMILES notation for tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene?

The canonical SMILES for tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene is CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2ccc(I)cn2)C1.CN(C)C(=O)/C=C/CN1CCC[C@@H](Nc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.Fc1ccc(I)cn1.Fc1nn(C2CCCCO2)c2ccc(C#CCC(F)(F)F)cc12.Ic1ccccc1.

What is the InChIKey of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene?

The InChIKey is IDYKFKJAVRTBNJ-UATDNEOHSA-N. The full InChI is InChI=1S/C37H41F4N5O3.C33H34F4N6O.C16H14F4N2O.C15H22IN3O2.C10H20N2O2.C6H5I.C5H3FIN/c1-36(2,3)49-35(47)45-18-9-12-27(23-45)43-31-17-15-26(22-42-31)33(29(21-37(39,40)41)24-10-5-4-6-11-24)25-14-16-30-28(20-25)34(38)44-46(30)32-13-7-8-19-48-32;1-42(2)30(44)11-7-17-43-16-6-10-25(21-43)39-29-15-13-24(20-38-29)31(23-12-14-28-26(18-23)32(34)41-40-28)27(19-33(35,36)37)22-8-4-3-5-9-22;17-15-12-10-11(4-3-8-16(18,19)20)6-7-13(12)22(21-15)14-5-1-2-9-23-14;1-15(2,3)21-14(20)19-8-4-5-12(10-19)18-13-7-6-11(16)9-17-13;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;7-6-4-2-1-3-5-6;6-5-2-1-4(7)3-8-5/h4-6,10-11,14-17,20,22,27,32H,7-9,12-13,18-19,21,23H2,1-3H3,(H,42,43);3-5,7-9,11-15,18,20,25H,6,10,16-17,19,21H2,1-2H3,(H,38,39)(H,40,41);6-7,10,14H,1-2,5,8-9H2;6-7,9,12H,4-5,8,10H2,1-3H3,(H,17,18);8H,4-7,11H2,1-3H3;1-5H;1-3H/b33-29-;11-7+,31-27-;;;;;/t27-,32?;25-;;12-;8-;;/m11.11../s1.

What are the key properties of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene?

tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene has a molecular weight of 2643.26 g/mol, XLogP of 28.66, 19 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene is sourced from PubChem (CID 167588911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).