4-acetamido-3-fluoro-N-[4-[2-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide

C60H74F4N8O10 — CID 171638905

About 4-acetamido-3-fluoro-N-[4-[2-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide

4-acetamido-3-fluoro-N-[4-[2-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide (PubChem CID 171638905) has the molecular formula C60H74F4N8O10 and a molecular weight of 1143.29 g/mol. Its IUPAC name is 4-acetamido-3-fluoro-N-[4-[2-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide.

Molecular Properties

• Compound Name: 4-acetamido-3-fluoro-N-[4-[2-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide
• PubChem CID: 171638905
• Molecular Formula: C60H74F4N8O10
• Molecular Weight: 1143.29 g/mol
• Exact Mass: 1142.55
• IUPAC Name: 4-acetamido-3-fluoro-N-[4-[2-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide
• SMILES: COc1cc(C(=O)NCCOCCOCCOCCNC(=O)COC2CCC(NC(=O)c3cc(F)c(NC(C)=O)c(O[C@@H](C)c4ccccc4)c3)CC2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C60H74F4N8O10/c1-40(42-10-6-5-7-11-42)82-55-36-44(34-50(61)57(55)68-41(2)73)59(76)70-45-16-18-48(19-17-45)81-38-56(74)66-24-28-78-30-32-80-33-31-79-29-25-67-58(75)43-15-20-52(54(35-43)77-4)65-23-9-12-47-37-49-51(69-46-21-26-71(3)27-22-46)13-8-14-53(49)72(47)39-60(62,63)64/h5-8,10-11,13-15,20,34-37,40,45-46,48,65,69H,16-19,21-33,38-39H2,1-4H3,(H,66,74)(H,67,75)(H,68,73)(H,70,76)/t40-,45?,48?/m0/s1
• InChIKey: XTIDIBKONDXGKL-JHRZFLBTSA-N
• XLogP: 8.07
• TPSA: 204.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1143.29
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-3-fluoro-N-[4-[2-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide?

The IUPAC name of 4-acetamido-3-fluoro-N-[4-[2-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide (CID 171638905) is 4-acetamido-3-fluoro-N-[4-[2-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide.

What is the SMILES notation for 4-acetamido-3-fluoro-N-[4-[2-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide?

The canonical SMILES for 4-acetamido-3-fluoro-N-[4-[2-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide is COc1cc(C(=O)NCCOCCOCCOCCNC(=O)COC2CCC(NC(=O)c3cc(F)c(NC(C)=O)c(O[C@@H](C)c4ccccc4)c3)CC2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 4-acetamido-3-fluoro-N-[4-[2-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide?

The InChIKey is XTIDIBKONDXGKL-JHRZFLBTSA-N. The full InChI is InChI=1S/C60H74F4N8O10/c1-40(42-10-6-5-7-11-42)82-55-36-44(34-50(61)57(55)68-41(2)73)59(76)70-45-16-18-48(19-17-45)81-38-56(74)66-24-28-78-30-32-80-33-31-79-29-25-67-58(75)43-15-20-52(54(35-43)77-4)65-23-9-12-47-37-49-51(69-46-21-26-71(3)27-22-46)13-8-14-53(49)72(47)39-60(62,63)64/h5-8,10-11,13-15,20,34-37,40,45-46,48,65,69H,16-19,21-33,38-39H2,1-4H3,(H,66,74)(H,67,75)(H,68,73)(H,70,76)/t40-,45?,48?/m0/s1.

What are the key properties of 4-acetamido-3-fluoro-N-[4-[2-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide?

4-acetamido-3-fluoro-N-[4-[2-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide has a molecular weight of 1143.29 g/mol, XLogP of 8.07, 28 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-3-fluoro-N-[4-[2-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide is sourced from PubChem (CID 171638905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).