tert-butyl N-[(3S)-1-(5-iodo-2-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]carbamate;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene;(E)-1-morpholin-4-yl-5-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]pent-2-en-1-one

C110H119F12I2N15O8 — CID 167665441

About tert-butyl N-[(3S)-1-(5-iodo-2-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]carbamate;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene;(E)-1-morpholin-4-yl-5-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]pent-2-en-1-one

tert-butyl N-[(3S)-1-(5-iodo-2-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]carbamate;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene;(E)-1-morpholin-4-yl-5-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]pent-2-en-1-one (PubChem CID 167665441) has the molecular formula C110H119F12I2N15O8 and a molecular weight of 2261.04 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(5-iodo-2-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]carbamate;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene;(E)-1-morpholin-4-yl-5-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]pent-2-en-1-one.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-(5-iodo-2-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]carbamate;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene;(E)-1-morpholin-4-yl-5-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]pent-2-en-1-one
• PubChem CID: 167665441
• Molecular Formula: C110H119F12I2N15O8
• Molecular Weight: 2261.04 g/mol
• Exact Mass: 2259.73
• IUPAC Name: tert-butyl N-[(3S)-1-(5-iodo-2-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]carbamate;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene;(E)-1-morpholin-4-yl-5-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]pent-2-en-1-one
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccc(I)cn2)C1.Fc1nn(C2CCCCO2)c2ccc(C#CCC(F)(F)F)cc12.Ic1ccccc1.O=C(/C=C/CC[C@H]1CCCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCOCC1
• InChI: InChI=1S/C37H41F4N5O3.C36H37F4N5O2.C16H14F4N2O.C15H22IN3O2.C6H5I/c1-36(2,3)49-35(47)43-27-12-9-18-45(23-27)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;37-35-29-21-27(12-14-31(29)42-43-35)34(30(22-36(38,39)40)26-9-2-1-3-10-26)28-13-15-32(41-23-28)45-16-6-8-25(24-45)7-4-5-11-33(46)44-17-19-47-20-18-44;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)18-12-5-4-8-19(10-12)13-7-6-11(16)9-17-13;7-6-4-2-1-3-5-6/h4-6,10-11,14-17,20,22,27,32H,7-9,12-13,18-19,21,23H2,1-3H3,(H,43,47);1-3,5,9-15,21,23,25H,4,6-8,16-20,22,24H2,(H,42,43);6-7,10,14H,1-2,5,8-9H2;6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,20);1-5H/b33-29-;11-5+,34-30-;;;/t27-,32?;25-;;12-;/m00.0./s1
• InChIKey: SOKKORLYANTTBX-BVMJPCASSA-N
• XLogP: 25.74
• TPSA: 237.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2261.04
LogP ≤ 5	25.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(5-iodo-2-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]carbamate;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene;(E)-1-morpholin-4-yl-5-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]pent-2-en-1-one?

The IUPAC name of tert-butyl N-[(3S)-1-(5-iodo-2-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]carbamate;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene;(E)-1-morpholin-4-yl-5-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]pent-2-en-1-one (CID 167665441) is tert-butyl N-[(3S)-1-(5-iodo-2-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]carbamate;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene;(E)-1-morpholin-4-yl-5-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]pent-2-en-1-one.

What is the SMILES notation for tert-butyl N-[(3S)-1-(5-iodo-2-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]carbamate;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene;(E)-1-morpholin-4-yl-5-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]pent-2-en-1-one?

The canonical SMILES for tert-butyl N-[(3S)-1-(5-iodo-2-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]carbamate;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene;(E)-1-morpholin-4-yl-5-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]pent-2-en-1-one is CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccc(I)cn2)C1.Fc1nn(C2CCCCO2)c2ccc(C#CCC(F)(F)F)cc12.Ic1ccccc1.O=C(/C=C/CC[C@H]1CCCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCOCC1.

What is the InChIKey of tert-butyl N-[(3S)-1-(5-iodo-2-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]carbamate;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene;(E)-1-morpholin-4-yl-5-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]pent-2-en-1-one?

The InChIKey is SOKKORLYANTTBX-BVMJPCASSA-N. The full InChI is InChI=1S/C37H41F4N5O3.C36H37F4N5O2.C16H14F4N2O.C15H22IN3O2.C6H5I/c1-36(2,3)49-35(47)43-27-12-9-18-45(23-27)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;37-35-29-21-27(12-14-31(29)42-43-35)34(30(22-36(38,39)40)26-9-2-1-3-10-26)28-13-15-32(41-23-28)45-16-6-8-25(24-45)7-4-5-11-33(46)44-17-19-47-20-18-44;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)18-12-5-4-8-19(10-12)13-7-6-11(16)9-17-13;7-6-4-2-1-3-5-6/h4-6,10-11,14-17,20,22,27,32H,7-9,12-13,18-19,21,23H2,1-3H3,(H,43,47);1-3,5,9-15,21,23,25H,4,6-8,16-20,22,24H2,(H,42,43);6-7,10,14H,1-2,5,8-9H2;6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,20);1-5H/b33-29-;11-5+,34-30-;;;/t27-,32?;25-;;12-;/m00.0./s1.

What are the key properties of tert-butyl N-[(3S)-1-(5-iodo-2-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]carbamate;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene;(E)-1-morpholin-4-yl-5-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]pent-2-en-1-one?

tert-butyl N-[(3S)-1-(5-iodo-2-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]carbamate;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene;(E)-1-morpholin-4-yl-5-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]pent-2-en-1-one has a molecular weight of 2261.04 g/mol, XLogP of 25.74, 19 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-(5-iodo-2-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]carbamate;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;iodobenzene;(E)-1-morpholin-4-yl-5-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-yl]pent-2-en-1-one is sourced from PubChem (CID 167665441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).