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

C59H71F4N9O8 — CID 171638984

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

4-acetamido-3-fluoro-N-[4-[[1-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide (PubChem CID 171638984) has the molecular formula C59H71F4N9O8 and a molecular weight of 1110.26 g/mol. Its IUPAC name is 4-acetamido-3-fluoro-N-[4-[[1-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide.

Molecular Properties

• Compound Name: 4-acetamido-3-fluoro-N-[4-[[1-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide
• PubChem CID: 171638984
• Molecular Formula: C59H71F4N9O8
• Molecular Weight: 1110.26 g/mol
• Exact Mass: 1109.54
• IUPAC Name: 4-acetamido-3-fluoro-N-[4-[[1-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide
• SMILES: CC(=O)Nc1c(F)cc(C(=O)NC2CCC(OCc3cn(CCOCCOCCOCCOc4ccc(NCC#Cc5cc6c(NC7CCN(C)CC7)cccc6n5CC(F)(F)F)cc4)nn3)CC2)cc1O[C@@H](C)c1ccccc1
• InChI: InChI=1S/C59H71F4N9O8/c1-41(43-9-5-4-6-10-43)80-56-36-44(35-53(60)57(56)65-42(2)73)58(74)67-46-16-20-51(21-17-46)79-39-48-38-71(69-68-48)27-28-75-29-30-76-31-32-77-33-34-78-50-18-14-45(15-19-50)64-24-8-11-49-37-52-54(66-47-22-25-70(3)26-23-47)12-7-13-55(52)72(49)40-59(61,62)63/h4-7,9-10,12-15,18-19,35-38,41,46-47,51,64,66H,16-17,20-34,39-40H2,1-3H3,(H,65,73)(H,67,74)/t41-,46?,51?/m0/s1
• InChIKey: MBRDTWUHQSLEJM-LHFGOCNMSA-N
• XLogP: 9.39
• TPSA: 176.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.26
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[[1-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide?

The IUPAC name of 4-acetamido-3-fluoro-N-[4-[[1-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide (CID 171638984) is 4-acetamido-3-fluoro-N-[4-[[1-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide.

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

The canonical SMILES for 4-acetamido-3-fluoro-N-[4-[[1-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide is CC(=O)Nc1c(F)cc(C(=O)NC2CCC(OCc3cn(CCOCCOCCOCCOc4ccc(NCC#Cc5cc6c(NC7CCN(C)CC7)cccc6n5CC(F)(F)F)cc4)nn3)CC2)cc1O[C@@H](C)c1ccccc1.

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

The InChIKey is MBRDTWUHQSLEJM-LHFGOCNMSA-N. The full InChI is InChI=1S/C59H71F4N9O8/c1-41(43-9-5-4-6-10-43)80-56-36-44(35-53(60)57(56)65-42(2)73)58(74)67-46-16-20-51(21-17-46)79-39-48-38-71(69-68-48)27-28-75-29-30-76-31-32-77-33-34-78-50-18-14-45(15-19-50)64-24-8-11-49-37-52-54(66-47-22-25-70(3)26-23-47)12-7-13-55(52)72(49)40-59(61,62)63/h4-7,9-10,12-15,18-19,35-38,41,46-47,51,64,66H,16-17,20-34,39-40H2,1-3H3,(H,65,73)(H,67,74)/t41-,46?,51?/m0/s1.

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

4-acetamido-3-fluoro-N-[4-[[1-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide has a molecular weight of 1110.26 g/mol, XLogP of 9.39, 27 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-3-fluoro-N-[4-[[1-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide is sourced from PubChem (CID 171638984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).