4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide

C60H75FN10O8 — CID 171638478

About 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide

4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide (PubChem CID 171638478) has the molecular formula C60H75FN10O8 and a molecular weight of 1083.32 g/mol. Its IUPAC name is 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide.

Molecular Properties

• Compound Name: 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide
• PubChem CID: 171638478
• Molecular Formula: C60H75FN10O8
• Molecular Weight: 1083.32 g/mol
• Exact Mass: 1082.58
• IUPAC Name: 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide
• SMILES: CCn1c(C#CCNc2ccccc2)cc2c(NC3CCN(CCOCCOCCOCCNC(=O)Cn4cc(COC5CCC(NC(=O)c6cc(F)c(NC(C)=O)c(O[C@@H](C)c7ccccc7)c6)CC5)nn4)CC3)cccc21
• InChI: InChI=1S/C60H75FN10O8/c1-4-71-51(17-12-26-62-47-15-9-6-10-16-47)39-53-55(18-11-19-56(53)71)65-49-24-28-69(29-25-49)30-32-76-34-36-77-35-33-75-31-27-63-58(73)41-70-40-50(67-68-70)42-78-52-22-20-48(21-23-52)66-60(74)46-37-54(61)59(64-44(3)72)57(38-46)79-43(2)45-13-7-5-8-14-45/h5-11,13-16,18-19,37-40,43,48-49,52,62,65H,4,20-36,41-42H2,1-3H3,(H,63,73)(H,64,72)(H,66,74)/t43-,48?,52?/m0/s1
• InChIKey: LJEKLJABWZHFDW-DYSXTUDWSA-N
• XLogP: 7.95
• TPSA: 196.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.32
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide?

The IUPAC name of 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide (CID 171638478) is 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide.

What is the SMILES notation for 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide?

The canonical SMILES for 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide is CCn1c(C#CCNc2ccccc2)cc2c(NC3CCN(CCOCCOCCOCCNC(=O)Cn4cc(COC5CCC(NC(=O)c6cc(F)c(NC(C)=O)c(O[C@@H](C)c7ccccc7)c6)CC5)nn4)CC3)cccc21.

What is the InChIKey of 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide?

The InChIKey is LJEKLJABWZHFDW-DYSXTUDWSA-N. The full InChI is InChI=1S/C60H75FN10O8/c1-4-71-51(17-12-26-62-47-15-9-6-10-16-47)39-53-55(18-11-19-56(53)71)65-49-24-28-69(29-25-49)30-32-76-34-36-77-35-33-75-31-27-63-58(73)41-70-40-50(67-68-70)42-78-52-22-20-48(21-23-52)66-60(74)46-37-54(61)59(64-44(3)72)57(38-46)79-43(2)45-13-7-5-8-14-45/h5-11,13-16,18-19,37-40,43,48-49,52,62,65H,4,20-36,41-42H2,1-3H3,(H,63,73)(H,64,72)(H,66,74)/t43-,48?,52?/m0/s1.

What are the key properties of 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide?

4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide has a molecular weight of 1083.32 g/mol, XLogP of 7.95, 28 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide is sourced from PubChem (CID 171638478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).