tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)oxy]pyrrolidine-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]oxy]pyrrolidine-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]oxy]pyrrolidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene

C118H127F13I3N15O13 — CID 167539130

About tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)oxy]pyrrolidine-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]oxy]pyrrolidine-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]oxy]pyrrolidin-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-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)oxy]pyrrolidine-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]oxy]pyrrolidine-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]oxy]pyrrolidin-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 167539130) has the molecular formula C118H127F13I3N15O13 and a molecular weight of 2591.09 g/mol. Its IUPAC name is tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)oxy]pyrrolidine-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]oxy]pyrrolidine-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]oxy]pyrrolidin-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-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)oxy]pyrrolidine-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]oxy]pyrrolidine-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]oxy]pyrrolidin-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: 167539130
• Molecular Formula: C118H127F13I3N15O13
• Molecular Weight: 2591.09 g/mol
• Exact Mass: 2589.67
• IUPAC Name: tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)oxy]pyrrolidine-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]oxy]pyrrolidine-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]oxy]pyrrolidin-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)N1CC[C@@H](O)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(I)cn2)C1.CN(C)C(=O)/C=C/CN1CC[C@@H](Oc2ccc(/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/C36H38F4N4O4.C32H31F4N5O2.C16H14F4N2O.C14H19IN2O3.C9H17NO3.C6H5I.C5H3FIN/c1-35(2,3)48-34(45)43-17-16-26(22-43)47-30-15-13-25(21-41-30)32(28(20-36(38,39)40)23-9-5-4-6-10-23)24-12-14-29-27(19-24)33(37)42-44(29)31-11-7-8-18-46-31;1-40(2)29(42)9-6-15-41-16-14-24(20-41)43-28-13-11-23(19-37-28)30(22-10-12-27-25(17-22)31(33)39-38-27)26(18-32(34,35)36)21-7-4-3-5-8-21;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;1-14(2,3)20-13(18)17-7-6-11(9-17)19-12-5-4-10(15)8-16-12;1-9(2,3)13-8(12)10-5-4-7(11)6-10;7-6-4-2-1-3-5-6;6-5-2-1-4(7)3-8-5/h4-6,9-10,12-15,19,21,26,31H,7-8,11,16-18,20,22H2,1-3H3;3-13,17,19,24H,14-16,18,20H2,1-2H3,(H,38,39);6-7,10,14H,1-2,5,8-9H2;4-5,8,11H,6-7,9H2,1-3H3;7,11H,4-6H2,1-3H3;1-5H;1-3H/b32-28-;9-6+,30-26-;;;;;/t26-,31?;24-;;11-;7-;;/m11.11../s1
• InChIKey: AYBIZMQESWGTBV-JRNSBZQYSA-N
• XLogP: 27.03
• TPSA: 294.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2591.09
LogP ≤ 5	27.03
H-Bond Donors ≤ 5	2
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-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)oxy]pyrrolidine-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]oxy]pyrrolidine-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]oxy]pyrrolidin-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-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)oxy]pyrrolidine-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]oxy]pyrrolidine-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]oxy]pyrrolidin-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 167539130) is tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)oxy]pyrrolidine-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]oxy]pyrrolidine-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]oxy]pyrrolidin-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-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)oxy]pyrrolidine-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]oxy]pyrrolidine-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]oxy]pyrrolidin-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-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)oxy]pyrrolidine-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]oxy]pyrrolidine-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]oxy]pyrrolidin-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)N1CC[C@@H](O)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(I)cn2)C1.CN(C)C(=O)/C=C/CN1CC[C@@H](Oc2ccc(/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-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)oxy]pyrrolidine-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]oxy]pyrrolidine-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]oxy]pyrrolidin-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 AYBIZMQESWGTBV-JRNSBZQYSA-N. The full InChI is InChI=1S/C36H38F4N4O4.C32H31F4N5O2.C16H14F4N2O.C14H19IN2O3.C9H17NO3.C6H5I.C5H3FIN/c1-35(2,3)48-34(45)43-17-16-26(22-43)47-30-15-13-25(21-41-30)32(28(20-36(38,39)40)23-9-5-4-6-10-23)24-12-14-29-27(19-24)33(37)42-44(29)31-11-7-8-18-46-31;1-40(2)29(42)9-6-15-41-16-14-24(20-41)43-28-13-11-23(19-37-28)30(22-10-12-27-25(17-22)31(33)39-38-27)26(18-32(34,35)36)21-7-4-3-5-8-21;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;1-14(2,3)20-13(18)17-7-6-11(9-17)19-12-5-4-10(15)8-16-12;1-9(2,3)13-8(12)10-5-4-7(11)6-10;7-6-4-2-1-3-5-6;6-5-2-1-4(7)3-8-5/h4-6,9-10,12-15,19,21,26,31H,7-8,11,16-18,20,22H2,1-3H3;3-13,17,19,24H,14-16,18,20H2,1-2H3,(H,38,39);6-7,10,14H,1-2,5,8-9H2;4-5,8,11H,6-7,9H2,1-3H3;7,11H,4-6H2,1-3H3;1-5H;1-3H/b32-28-;9-6+,30-26-;;;;;/t26-,31?;24-;;11-;7-;;/m11.11../s1.

What are the key properties of tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)oxy]pyrrolidine-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]oxy]pyrrolidine-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]oxy]pyrrolidin-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-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)oxy]pyrrolidine-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]oxy]pyrrolidine-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]oxy]pyrrolidin-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 2591.09 g/mol, XLogP of 27.03, 19 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(5-iodo-2-pyridinyl)oxy]pyrrolidine-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]oxy]pyrrolidine-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]oxy]pyrrolidin-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 167539130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).