4-acetamido-3-fluoro-N-[4-[[1-[2-[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]ethylamino]-2-oxoethyl]triazol-4-yl]methoxymethyl]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide

C62H76F4N10O9 — CID 171639228

About 4-acetamido-3-fluoro-N-[4-[[1-[2-[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]ethylamino]-2-oxoethyl]triazol-4-yl]methoxymethyl]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide

4-acetamido-3-fluoro-N-[4-[[1-[2-[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]ethylamino]-2-oxoethyl]triazol-4-yl]methoxymethyl]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide (PubChem CID 171639228) has the molecular formula C62H76F4N10O9 and a molecular weight of 1181.34 g/mol. Its IUPAC name is 4-acetamido-3-fluoro-N-[4-[[1-[2-[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]ethylamino]-2-oxoethyl]triazol-4-yl]methoxymethyl]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide.

Molecular Properties

• Compound Name: 4-acetamido-3-fluoro-N-[4-[[1-[2-[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]ethylamino]-2-oxoethyl]triazol-4-yl]methoxymethyl]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide
• PubChem CID: 171639228
• Molecular Formula: C62H76F4N10O9
• Molecular Weight: 1181.34 g/mol
• Exact Mass: 1180.57
• IUPAC Name: 4-acetamido-3-fluoro-N-[4-[[1-[2-[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]ethylamino]-2-oxoethyl]triazol-4-yl]methoxymethyl]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide
• SMILES: CC(=O)Nc1c(F)cc(C(=O)NC2CCC(COCc3cn(CC(=O)NCCOCCOCCOCCOc4ccc(NCC#Cc5cc6c(NC7CCN(C)CC7)cccc6n5CC(F)(F)F)cc4)nn3)CC2)cc1O[C@@H](C)c1ccccc1
• InChI: InChI=1S/C62H76F4N10O9/c1-43(46-9-5-4-6-10-46)85-58-36-47(35-55(63)60(58)69-44(2)77)61(79)71-49-16-14-45(15-17-49)40-83-41-51-38-75(73-72-51)39-59(78)68-25-28-80-29-30-81-31-32-82-33-34-84-53-20-18-48(19-21-53)67-24-8-11-52-37-54-56(70-50-22-26-74(3)27-23-50)12-7-13-57(54)76(52)42-62(64,65)66/h4-7,9-10,12-13,18-21,35-38,43,45,49-50,67,70H,14-17,22-34,39-42H2,1-3H3,(H,68,78)(H,69,77)(H,71,79)/t43-,45?,49?/m0/s1
• InChIKey: UNHRRAWNBIGMJQ-FCFJVHCVSA-N
• XLogP: 8.75
• TPSA: 205.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.34
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]triazol-4-yl]methoxymethyl]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide?

The IUPAC name of 4-acetamido-3-fluoro-N-[4-[[1-[2-[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]ethylamino]-2-oxoethyl]triazol-4-yl]methoxymethyl]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide (CID 171639228) is 4-acetamido-3-fluoro-N-[4-[[1-[2-[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]ethylamino]-2-oxoethyl]triazol-4-yl]methoxymethyl]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide.

What is the SMILES notation for 4-acetamido-3-fluoro-N-[4-[[1-[2-[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]ethylamino]-2-oxoethyl]triazol-4-yl]methoxymethyl]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide?

The canonical SMILES for 4-acetamido-3-fluoro-N-[4-[[1-[2-[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]ethylamino]-2-oxoethyl]triazol-4-yl]methoxymethyl]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide is CC(=O)Nc1c(F)cc(C(=O)NC2CCC(COCc3cn(CC(=O)NCCOCCOCCOCCOc4ccc(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-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]triazol-4-yl]methoxymethyl]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide?

The InChIKey is UNHRRAWNBIGMJQ-FCFJVHCVSA-N. The full InChI is InChI=1S/C62H76F4N10O9/c1-43(46-9-5-4-6-10-46)85-58-36-47(35-55(63)60(58)69-44(2)77)61(79)71-49-16-14-45(15-17-49)40-83-41-51-38-75(73-72-51)39-59(78)68-25-28-80-29-30-81-31-32-82-33-34-84-53-20-18-48(19-21-53)67-24-8-11-52-37-54-56(70-50-22-26-74(3)27-23-50)12-7-13-57(54)76(52)42-62(64,65)66/h4-7,9-10,12-13,18-21,35-38,43,45,49-50,67,70H,14-17,22-34,39-42H2,1-3H3,(H,68,78)(H,69,77)(H,71,79)/t43-,45?,49?/m0/s1.

What are the key properties of 4-acetamido-3-fluoro-N-[4-[[1-[2-[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]ethylamino]-2-oxoethyl]triazol-4-yl]methoxymethyl]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide?

4-acetamido-3-fluoro-N-[4-[[1-[2-[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]ethylamino]-2-oxoethyl]triazol-4-yl]methoxymethyl]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide has a molecular weight of 1181.34 g/mol, XLogP of 8.75, 30 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-3-fluoro-N-[4-[[1-[2-[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]ethylamino]-2-oxoethyl]triazol-4-yl]methoxymethyl]cyclohexyl]-5-[(1S)-1-phenylethoxy]benzamide is sourced from PubChem (CID 171639228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).